N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide

C17H27N3O — CID 64851827

IUPACN-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
SMILESCC(C)CCNC(=O)C(C)N1CCCNc2ccccc21
InChIInChI=1S/C17H27N3O/c1-13(2)9-11-19-17(21)14(3)20-12-6-10-18-15-7-4-5-8-16(15)20/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,19,21)
InChIKeyFPKRWPQIVUACLQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.86
Rot. Bonds5

About N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide

N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide (PubChem CID 64851827) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
PubChem CID64851827
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
SMILESCC(C)CCNC(=O)C(C)N1CCCNc2ccccc21
InChIInChI=1S/C17H27N3O/c1-13(2)9-11-19-17(21)14(3)20-12-6-10-18-15-7-4-5-8-16(15)20/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,19,21)
InChIKeyFPKRWPQIVUACLQ-UHFFFAOYSA-N
XLogP2.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The IUPAC name of N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide (CID 64851827) is N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The canonical SMILES for N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide is CC(C)CCNC(=O)C(C)N1CCCNc2ccccc21.
What is the InChIKey of N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The InChIKey is FPKRWPQIVUACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)9-11-19-17(21)14(3)20-12-6-10-18-15-7-4-5-8-16(15)20/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,19,21).
What are the key properties of N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide has a molecular weight of 289.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide is sourced from PubChem (CID 64851827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).