N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

C27H36N4O3 — CID 112832009

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(C(CNC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)N2CCCC2)c1
InChIInChI=1S/C27H36N4O3/c1-21-8-5-10-23(18-21)26(32)30-14-7-15-31(17-16-30)27(33)28-20-25(29-12-3-4-13-29)22-9-6-11-24(19-22)34-2/h5-6,8-11,18-19,25H,3-4,7,12-17,20H2,1-2H3,(H,28,33)
InChIKeyHGUWTDFDHNMQIB-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 112832009) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID112832009
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(C(CNC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)N2CCCC2)c1
InChIInChI=1S/C27H36N4O3/c1-21-8-5-10-23(18-21)26(32)30-14-7-15-31(17-16-30)27(33)28-20-25(29-12-3-4-13-29)22-9-6-11-24(19-22)34-2/h5-6,8-11,18-19,25H,3-4,7,12-17,20H2,1-2H3,(H,28,33)
InChIKeyHGUWTDFDHNMQIB-UHFFFAOYSA-N
XLogP3.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 166208823
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 112505140
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (CID 112832009) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is COc1cccc(C(CNC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)N2CCCC2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HGUWTDFDHNMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-21-8-5-10-23(18-21)26(32)30-14-7-15-31(17-16-30)27(33)28-20-25(29-12-3-4-13-29)22-9-6-11-24(19-22)34-2/h5-6,8-11,18-19,25H,3-4,7,12-17,20H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112832009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).