N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide

C32H54Cl2N4O6 — CID 169043223

IUPACN-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILESC=C(C)C(=O)CCCOCCOCCOCCOCCC(=O)NCCN(C)CCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H54Cl2N4O6/c1-28(2)31(39)5-4-19-41-21-23-43-25-26-44-24-22-42-20-10-32(40)36-14-18-37(3)17-13-35-27-29-6-8-30(9-7-29)38(15-11-33)16-12-34/h6-9,35H,1,4-5,10-27H2,2-3H3,(H,36,40)
InChIKeyJMLXFSQMVJHRLS-UHFFFAOYSA-N
MW661.71 g/mol
LogP3.49
Rot. Bonds30

About N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide

N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 169043223) has the molecular formula C32H54Cl2N4O6 and a molecular weight of 661.71 g/mol. Its IUPAC name is N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide
PubChem CID169043223
Molecular FormulaC32H54Cl2N4O6
Molecular Weight661.71 g/mol
Exact Mass660.34
IUPAC NameN-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILESC=C(C)C(=O)CCCOCCOCCOCCOCCC(=O)NCCN(C)CCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H54Cl2N4O6/c1-28(2)31(39)5-4-19-41-21-23-43-25-26-44-24-22-42-20-10-32(40)36-14-18-37(3)17-13-35-27-29-6-8-30(9-7-29)38(15-11-33)16-12-34/h6-9,35H,1,4-5,10-27H2,2-3H3,(H,36,40)
InChIKeyJMLXFSQMVJHRLS-UHFFFAOYSA-N
XLogP3.49
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.71
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Related Compounds

N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
CID 170193895
N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
CID 169043206
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
CID 58078462
3-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016879
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195234
3-(dimethylamino)-N-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 169225264
4-[3-(benzylamino)propoxy]-N,N-dimethylbutanamide
CID 114783037

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide (CID 169043223) is N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide is C=C(C)C(=O)CCCOCCOCCOCCOCCC(=O)NCCN(C)CCNCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is JMLXFSQMVJHRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54Cl2N4O6/c1-28(2)31(39)5-4-19-41-21-23-43-25-26-44-24-22-42-20-10-32(40)36-14-18-37(3)17-13-35-27-29-6-8-30(9-7-29)38(15-11-33)16-12-34/h6-9,35H,1,4-5,10-27H2,2-3H3,(H,36,40).
What are the key properties of N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide?
N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 661.71 g/mol, XLogP of 3.49, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 169043223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).