N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

C24H39N5O3 — CID 111931360

IUPACN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C24H39N5O3/c1-18(2)22(29-12-14-31-15-13-29)16-27-24(25-3)26-11-10-19-4-8-21(9-5-19)32-17-23(30)28-20-6-7-20/h4-5,8-9,18,20,22H,6-7,10-17H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeyVMSCXMDYQDBIBA-UHFFFAOYSA-N
MW445.61 g/mol
LogP1.41
Rot. Bonds11

About N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111931360) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111931360
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C24H39N5O3/c1-18(2)22(29-12-14-31-15-13-29)16-27-24(25-3)26-11-10-19-4-8-21(9-5-19)32-17-23(30)28-20-6-7-20/h4-5,8-9,18,20,22H,6-7,10-17H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeyVMSCXMDYQDBIBA-UHFFFAOYSA-N
XLogP1.41
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687023
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111644744
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417
N-cyclohexyl-2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111930342
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111931360) is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is VMSCXMDYQDBIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-18(2)22(29-12-14-31-15-13-29)16-27-24(25-3)26-11-10-19-4-8-21(9-5-19)32-17-23(30)28-20-6-7-20/h4-5,8-9,18,20,22H,6-7,10-17H2,1-3H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 445.61 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111931360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).