(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide

C19H29N3O4 — CID 125439285

IUPAC(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCCc1ccc(OCCNC(=O)N2CCN(C(C)=O)C[C@H](O)C2)cc1
InChIInChI=1S/C19H29N3O4/c1-3-4-16-5-7-18(8-6-16)26-12-9-20-19(25)22-11-10-21(15(2)23)13-17(24)14-22/h5-8,17,24H,3-4,9-14H2,1-2H3,(H,20,25)/t17-/m0/s1
InChIKeyXJINFTQPEUKVQK-KRWDZBQOSA-N
MW363.46 g/mol
LogP1.25
Rot. Bonds6

About (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide

(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 125439285) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID125439285
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCCc1ccc(OCCNC(=O)N2CCN(C(C)=O)C[C@H](O)C2)cc1
InChIInChI=1S/C19H29N3O4/c1-3-4-16-5-7-18(8-6-16)26-12-9-20-19(25)22-11-10-21(15(2)23)13-17(24)14-22/h5-8,17,24H,3-4,9-14H2,1-2H3,(H,20,25)/t17-/m0/s1
InChIKeyXJINFTQPEUKVQK-KRWDZBQOSA-N
XLogP1.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-(4-propylphenoxy)ethyl]piperidine-1-carboxamide
CID 122566406
(9aS)-6,9-dioxo-N-[2-(4-propylphenoxy)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 125442979
1-methyl-3-[2-(4-propylphenoxy)ethyl]urea
CID 70468541
ethyl 4-[2-(4-ethylphenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112972060
N-[2-(4-ethylphenoxy)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 112972051
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973954
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
4-acetyl-N-[2-(2-ethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112971649
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
N-(cyclopropylmethyl)-2-(4-propylphenoxy)ethanamine
CID 62583832
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
4-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 112972518

Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide (CID 125439285) is (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide is CCCc1ccc(OCCNC(=O)N2CCN(C(C)=O)C[C@H](O)C2)cc1.
What is the InChIKey of (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XJINFTQPEUKVQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-3-4-16-5-7-18(8-6-16)26-12-9-20-19(25)22-11-10-21(15(2)23)13-17(24)14-22/h5-8,17,24H,3-4,9-14H2,1-2H3,(H,20,25)/t17-/m0/s1.
What are the key properties of (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
(6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-6-hydroxy-N-[2-(4-propylphenoxy)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125439285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).