N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide

C13H25N3O — CID 71935251

IUPACN-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide
SMILESCCC(C)NC(=O)N1CCCN(C2CC2)CC1
InChIInChI=1S/C13H25N3O/c1-3-11(2)14-13(17)16-8-4-7-15(9-10-16)12-5-6-12/h11-12H,3-10H2,1-2H3,(H,14,17)
InChIKeyFUUJEQPRDWEWAB-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.66
Rot. Bonds3

About N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide

N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide (PubChem CID 71935251) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide
PubChem CID71935251
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide
SMILESCCC(C)NC(=O)N1CCCN(C2CC2)CC1
InChIInChI=1S/C13H25N3O/c1-3-11(2)14-13(17)16-8-4-7-15(9-10-16)12-5-6-12/h11-12H,3-10H2,1-2H3,(H,14,17)
InChIKeyFUUJEQPRDWEWAB-UHFFFAOYSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide (CID 71935251) is N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide is CCC(C)NC(=O)N1CCCN(C2CC2)CC1.
What is the InChIKey of N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The InChIKey is FUUJEQPRDWEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-11(2)14-13(17)16-8-4-7-15(9-10-16)12-5-6-12/h11-12H,3-10H2,1-2H3,(H,14,17).
What are the key properties of N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide?
N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide has a molecular weight of 239.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-cyclopropyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71935251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).