N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide

C18H31N3O3 — CID 56862070

IUPACN-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H31N3O3/c1-13(2)16-12-20(17(23)5-4-9-19-14(3)22)10-8-18(24)21(16)11-15-6-7-15/h13,15-16H,4-12H2,1-3H3,(H,19,22)
InChIKeyLYUXAXGEAPKFAQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.40
Rot. Bonds7

About N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide

N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide (PubChem CID 56862070) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide
PubChem CID56862070
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC NameN-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H31N3O3/c1-13(2)16-12-20(17(23)5-4-9-19-14(3)22)10-8-18(24)21(16)11-15-6-7-15/h13,15-16H,4-12H2,1-3H3,(H,19,22)
InChIKeyLYUXAXGEAPKFAQ-UHFFFAOYSA-N
XLogP1.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide (CID 56862070) is N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide?
The InChIKey is LYUXAXGEAPKFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13(2)16-12-20(17(23)5-4-9-19-14(3)22)10-8-18(24)21(16)11-15-6-7-15/h13,15-16H,4-12H2,1-3H3,(H,19,22).
What are the key properties of N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide?
N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide has a molecular weight of 337.46 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 56862070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).