N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide

C20H27N5O3 — CID 138386527

IUPACN-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(C(=O)CCn3ccc(C)n3)CC2)c1
InChIInChI=1S/C20H27N5O3/c1-16-7-11-25(22-16)12-8-19(26)23-9-4-10-24(14-13-23)20(27)21-17-5-3-6-18(15-17)28-2/h3,5-7,11,15H,4,8-10,12-14H2,1-2H3,(H,21,27)
InChIKeyHRKVMMMUTVFDAO-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.36
Rot. Bonds5

About N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide

N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 138386527) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
PubChem CID138386527
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(C(=O)CCn3ccc(C)n3)CC2)c1
InChIInChI=1S/C20H27N5O3/c1-16-7-11-25(22-16)12-8-19(26)23-9-4-10-24(14-13-23)20(27)21-17-5-3-6-18(15-17)28-2/h3,5-7,11,15H,4,8-10,12-14H2,1-2H3,(H,21,27)
InChIKeyHRKVMMMUTVFDAO-UHFFFAOYSA-N
XLogP2.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
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N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
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N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
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4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
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4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
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CID 22585362
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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide (CID 138386527) is N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide is COc1cccc(NC(=O)N2CCCN(C(=O)CCn3ccc(C)n3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HRKVMMMUTVFDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-16-7-11-25(22-16)12-8-19(26)23-9-4-10-24(14-13-23)20(27)21-17-5-3-6-18(15-17)28-2/h3,5-7,11,15H,4,8-10,12-14H2,1-2H3,(H,21,27).
What are the key properties of N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).