4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid

C19H26N4O3 — CID 122074288

IUPAC4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C19H26N4O3/c1-19(2,10-9-17(24)25)22-18(26)20-13-7-8-15-14(12-13)21-16-6-4-3-5-11-23(15)16/h7-8,12H,3-6,9-11H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyDIEHTLLMODBENT-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.53
Rot. Bonds5

About 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid

4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid (PubChem CID 122074288) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
PubChem CID122074288
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C19H26N4O3/c1-19(2,10-9-17(24)25)22-18(26)20-13-7-8-15-14(12-13)21-16-6-4-3-5-11-23(15)16/h7-8,12H,3-6,9-11H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyDIEHTLLMODBENT-UHFFFAOYSA-N
XLogP3.53
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid with MolForge

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Related Compounds

4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
4-methyl-4-[[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122091628
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
CID 122086252
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100842869
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18227851
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid (CID 122074288) is 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is DIEHTLLMODBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,10-9-17(24)25)22-18(26)20-13-7-8-15-14(12-13)21-16-6-4-3-5-11-23(15)16/h7-8,12H,3-6,9-11H2,1-2H3,(H,24,25)(H2,20,22,26).
What are the key properties of 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid?
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 122074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).