2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide

C24H37N7O4 — CID 46919129

IUPAC2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide
SMILESNC(=O)CN1CC(Cc2ccccc2)NC(=O)CCCCCC(=O)NC(CCCN=C(N)N)C1=O
InChIInChI=1S/C24H37N7O4/c25-20(32)16-31-15-18(14-17-8-3-1-4-9-17)29-21(33)11-5-2-6-12-22(34)30-19(23(31)35)10-7-13-28-24(26)27/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,25,32)(H,29,33)(H,30,34)(H4,26,27,28)
InChIKeyDHNWGZWKCRADTR-UHFFFAOYSA-N
MW487.61 g/mol
LogP-0.47
Rot. Bonds8

About 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide

2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide (PubChem CID 46919129) has the molecular formula C24H37N7O4 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide
PubChem CID46919129
Molecular FormulaC24H37N7O4
Molecular Weight487.61 g/mol
Exact Mass487.29
IUPAC Name2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide
SMILESNC(=O)CN1CC(Cc2ccccc2)NC(=O)CCCCCC(=O)NC(CCCN=C(N)N)C1=O
InChIInChI=1S/C24H37N7O4/c25-20(32)16-31-15-18(14-17-8-3-1-4-9-17)29-21(33)11-5-2-6-12-22(34)30-19(23(31)35)10-7-13-28-24(26)27/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,25,32)(H,29,33)(H,30,34)(H4,26,27,28)
InChIKeyDHNWGZWKCRADTR-UHFFFAOYSA-N
XLogP-0.47
TPSA186.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide?
The IUPAC name of 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide (CID 46919129) is 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide.
What is the SMILES notation for 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide?
The canonical SMILES for 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide is NC(=O)CN1CC(Cc2ccccc2)NC(=O)CCCCCC(=O)NC(CCCN=C(N)N)C1=O.
What is the InChIKey of 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide?
The InChIKey is DHNWGZWKCRADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O4/c25-20(32)16-31-15-18(14-17-8-3-1-4-9-17)29-21(33)11-5-2-6-12-22(34)30-19(23(31)35)10-7-13-28-24(26)27/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,25,32)(H,29,33)(H,30,34)(H4,26,27,28).
What are the key properties of 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide?
2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide has a molecular weight of 487.61 g/mol, XLogP of -0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-2-[3-(diaminomethylideneamino)propyl]-3,8,14-trioxo-1,4,7-triazacyclotetradec-4-yl]acetamide is sourced from PubChem (CID 46919129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).