N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide

C38H59N7O8 — CID 170139221

IUPACN-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCC(=O)NCC(=O)NCCOCCN(CCOCCN)CCOCCC#N
InChIInChI=1S/C38H59N7O8/c1-48-34-8-4-3-7-33(34)45-17-15-44(16-18-45)31-32-10-11-35(36(29-32)49-2)53-23-5-9-37(46)42-30-38(47)41-14-25-52-28-21-43(20-27-51-24-13-40)19-26-50-22-6-12-39/h3-4,7-8,10-11,29H,5-6,9,13-28,30-31,40H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyIQLKGEDNVNARAG-UHFFFAOYSA-N
MW741.93 g/mol
LogP1.64
Rot. Bonds28

About N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide

N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide (PubChem CID 170139221) has the molecular formula C38H59N7O8 and a molecular weight of 741.93 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide
PubChem CID170139221
Molecular FormulaC38H59N7O8
Molecular Weight741.93 g/mol
Exact Mass741.44
IUPAC NameN-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCC(=O)NCC(=O)NCCOCCN(CCOCCN)CCOCCC#N
InChIInChI=1S/C38H59N7O8/c1-48-34-8-4-3-7-33(34)45-17-15-44(16-18-45)31-32-10-11-35(36(29-32)49-2)53-23-5-9-37(46)42-30-38(47)41-14-25-52-28-21-43(20-27-51-24-13-40)19-26-50-22-6-12-39/h3-4,7-8,10-11,29H,5-6,9,13-28,30-31,40H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyIQLKGEDNVNARAG-UHFFFAOYSA-N
XLogP1.64
TPSA173.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide with MolForge

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Related Compounds

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide
CID 169034818
[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 142647330
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
N-[(4-tert-butylphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162676059
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
N-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]pentanamide
CID 139749928
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 28569763
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687762
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide?
The IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide (CID 170139221) is N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide.
What is the SMILES notation for N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide?
The canonical SMILES for N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide is COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCC(=O)NCC(=O)NCCOCCN(CCOCCN)CCOCCC#N.
What is the InChIKey of N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide?
The InChIKey is IQLKGEDNVNARAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N7O8/c1-48-34-8-4-3-7-33(34)45-17-15-44(16-18-45)31-32-10-11-35(36(29-32)49-2)53-23-5-9-37(46)42-30-38(47)41-14-25-52-28-21-43(20-27-51-24-13-40)19-26-50-22-6-12-39/h3-4,7-8,10-11,29H,5-6,9,13-28,30-31,40H2,1-2H3,(H,41,47)(H,42,46).
What are the key properties of N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide?
N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide has a molecular weight of 741.93 g/mol, XLogP of 1.64, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(2-aminoethoxy)ethyl-[2-(2-cyanoethoxy)ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanamide is sourced from PubChem (CID 170139221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).