4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide

C19H26N6O2 — CID 119110798

IUPAC4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
SMILESNC(=O)NCc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N6O2/c20-19(27)22-13-14-7-9-15(10-8-14)18(26)21-11-4-6-17-24-23-16-5-2-1-3-12-25(16)17/h7-10H,1-6,11-13H2,(H,21,26)(H3,20,22,27)
InChIKeyHHOWCFFDHAOIIC-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.54
Rot. Bonds7

About 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide

4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide (PubChem CID 119110798) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
PubChem CID119110798
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
SMILESNC(=O)NCc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N6O2/c20-19(27)22-13-14-7-9-15(10-8-14)18(26)21-11-4-6-17-24-23-16-5-2-1-3-12-25(16)17/h7-10H,1-6,11-13H2,(H,21,26)(H3,20,22,27)
InChIKeyHHOWCFFDHAOIIC-UHFFFAOYSA-N
XLogP1.54
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110797
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 71905904
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86884578
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421147
1-tert-butyl-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 136530008
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55535664
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride
CID 120670059
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423

Frequently Asked Questions

What is the IUPAC name of 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?
The IUPAC name of 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide (CID 119110798) is 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide.
What is the SMILES notation for 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?
The canonical SMILES for 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide is NC(=O)NCc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?
The InChIKey is HHOWCFFDHAOIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c20-19(27)22-13-14-7-9-15(10-8-14)18(26)21-11-4-6-17-24-23-16-5-2-1-3-12-25(16)17/h7-10H,1-6,11-13H2,(H,21,26)(H3,20,22,27).
What are the key properties of 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide has a molecular weight of 370.46 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide is sourced from PubChem (CID 119110798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).