N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide

C17H22N2O2 — CID 79157672

IUPACN-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)c1)N1CCCCCC1
InChIInChI=1S/C17H22N2O2/c20-13-6-3-8-15-9-7-10-16(14-15)18-17(21)19-11-4-1-2-5-12-19/h7,9-10,14,20H,1-2,4-6,11-13H2,(H,18,21)
InChIKeyUTJMFQQWAVCAAO-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.83
Rot. Bonds2

About N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide

N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide (PubChem CID 79157672) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
PubChem CID79157672
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)c1)N1CCCCCC1
InChIInChI=1S/C17H22N2O2/c20-13-6-3-8-15-9-7-10-16(14-15)18-17(21)19-11-4-1-2-5-12-19/h7,9-10,14,20H,1-2,4-6,11-13H2,(H,18,21)
InChIKeyUTJMFQQWAVCAAO-UHFFFAOYSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]piperidine-1-carboxamide
CID 79155648
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
CID 79157673
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide (CID 79157672) is N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide is O=C(Nc1cccc(C#CCCO)c1)N1CCCCCC1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide?
The InChIKey is UTJMFQQWAVCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-13-6-3-8-15-9-7-10-16(14-15)18-17(21)19-11-4-1-2-5-12-19/h7,9-10,14,20H,1-2,4-6,11-13H2,(H,18,21).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 79157672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).