N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

C21H30N4O2 — CID 56796210

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)NC(C)c2cnn(C)c2C)cc1
InChIInChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26)
InChIKeyHCPJRTLQQLPULO-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.13
Rot. Bonds4

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (PubChem CID 56796210) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
PubChem CID56796210
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)NC(C)c2cnn(C)c2C)cc1
InChIInChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26)
InChIKeyHCPJRTLQQLPULO-UHFFFAOYSA-N
XLogP4.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121994
(2R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121992
(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121993
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(2R)-N-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124872162
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-phenylpyrrolidine-1-carboxamide
CID 55799582
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide
CID 112837697
(2R)-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 41013165

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (CID 56796210) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is COc1ccc(C2CCCCCN2C(=O)NC(C)c2cnn(C)c2C)cc1.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is HCPJRTLQQLPULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26).
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 56796210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).