(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide

C18H26N2O3 — CID 164636473

IUPAC(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-23-13-7-12-19-18(22)16-10-5-6-11-17(21)20(16)14-15-8-3-2-4-9-15/h2-4,8-9,16H,5-7,10-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeySQGUFEPSAMQYNH-INIZCTEOSA-N
MW318.42 g/mol
LogP2.11
Rot. Bonds7

About (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide

(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide (PubChem CID 164636473) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide
PubChem CID164636473
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-23-13-7-12-19-18(22)16-10-5-6-11-17(21)20(16)14-15-8-3-2-4-9-15/h2-4,8-9,16H,5-7,10-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeySQGUFEPSAMQYNH-INIZCTEOSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide (CID 164636473) is (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide is COCCCNC(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide?
The InChIKey is SQGUFEPSAMQYNH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-23-13-7-12-19-18(22)16-10-5-6-11-17(21)20(16)14-15-8-3-2-4-9-15/h2-4,8-9,16H,5-7,10-14H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide?
(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 164636473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).