4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium

C18H29N6O3+ — CID 163567787

IUPAC4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium
SMILESCC(=O)N(CCCC[NH+]=C(N)N)CC(=O)N(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C18H28N6O3/c1-14(25)23(10-6-5-9-22-18(20)21)13-17(27)24(12-16(19)26)11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H2,19,26)(H4,20,21,22)/p+1
InChIKeyFWRGNHJRGMTIIU-UHFFFAOYSA-O
MW377.47 g/mol
LogP-2.52
Rot. Bonds11

About 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium

4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium (PubChem CID 163567787) has the molecular formula C18H29N6O3+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium
PubChem CID163567787
Molecular FormulaC18H29N6O3+
Molecular Weight377.47 g/mol
Exact Mass377.23
IUPAC Name4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium
SMILESCC(=O)N(CCCC[NH+]=C(N)N)CC(=O)N(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C18H28N6O3/c1-14(25)23(10-6-5-9-22-18(20)21)13-17(27)24(12-16(19)26)11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H2,19,26)(H4,20,21,22)/p+1
InChIKeyFWRGNHJRGMTIIU-UHFFFAOYSA-O
XLogP-2.52
TPSA149.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[acetyl(benzyl)amino]acetyl]-(4-aminobutyl)amino]-N-[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[benzyl-[2-[benzyl(2-oxopropyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-benzylacetamide
CID 58372499
2-(6-aminohexylamino)-N-[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-N-benzylacetamide
CID 127050608
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
2-(2-aminoethylamino)-N-[2-[[2-[2-aminoethyl-[2-[[2-[[2-[2-aminoethyl-[2-[[2-[[2-[2-aminoethyl-[2-[[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-N-benzylacetamide
CID 127051217
N-(2-amino-2-oxoethyl)-N-benzyl-2-(methylamino)acetamide;hydrochloride
CID 119783026
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
N-benzyl-N-(5-oxopentyl)acetamide
CID 11586698
4-amino-N-(2-amino-2-oxoethyl)-N-benzylpentanamide;hydrochloride
CID 120562616
2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 56815139
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-benzyl-N-ethylacetamide
CID 113165331
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium?
The IUPAC name of 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium (CID 163567787) is 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium.
What is the SMILES notation for 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium?
The canonical SMILES for 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium is CC(=O)N(CCCC[NH+]=C(N)N)CC(=O)N(CC(N)=O)Cc1ccccc1.
What is the InChIKey of 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium?
The InChIKey is FWRGNHJRGMTIIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N6O3/c1-14(25)23(10-6-5-9-22-18(20)21)13-17(27)24(12-16(19)26)11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H2,19,26)(H4,20,21,22)/p+1.
What are the key properties of 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium?
4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium has a molecular weight of 377.47 g/mol, XLogP of -2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]amino]butyl-(diaminomethylidene)azanium is sourced from PubChem (CID 163567787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).