N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide

C26H28N6O3 — CID 20691310

IUPACN-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)NCc4ccccc4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H28N6O3/c1-18-13-20-14-21(10-11-23(20)35-18)30-26(29-17-27)31-22-9-5-6-12-32(25(22)34)16-24(33)28-15-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,28,33)(H2,29,30,31)
InChIKeyUSLVNDMZBQHWOT-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.28
Rot. Bonds6

About N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide

N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide (PubChem CID 20691310) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
PubChem CID20691310
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)NCc4ccccc4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H28N6O3/c1-18-13-20-14-21(10-11-23(20)35-18)30-26(29-17-27)31-22-9-5-6-12-32(25(22)34)16-24(33)28-15-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,28,33)(H2,29,30,31)
InChIKeyUSLVNDMZBQHWOT-UHFFFAOYSA-N
XLogP3.28
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970111
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
N-[(4-chlorophenyl)methyl]-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691278
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 20690660
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(4-phenylbutyl)acetamide
CID 59969822
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59970024
N-[(2-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970003
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 59969861
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 59969815
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 59970082
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 59969874
N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide
CID 59969728

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide (CID 20691310) is N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)NCc4ccccc4)C3=O)NC#N)ccc2o1.
What is the InChIKey of N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide?
The InChIKey is USLVNDMZBQHWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18-13-20-14-21(10-11-23(20)35-18)30-26(29-17-27)31-22-9-5-6-12-32(25(22)34)16-24(33)28-15-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,28,33)(H2,29,30,31).
What are the key properties of N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide?
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 20691310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).