4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile

C23H27N3O — CID 55989894

IUPAC4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile
SMILESCCN(Cc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O/c1-3-25(18(2)21-10-6-19(16-24)7-11-21)17-20-8-12-22(13-9-20)23(27)26-14-4-5-15-26/h6-13,18H,3-5,14-15,17H2,1-2H3
InChIKeyMIUIALDXOJWXMH-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.38
Rot. Bonds6

About 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile

4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile (PubChem CID 55989894) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile
PubChem CID55989894
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile
SMILESCCN(Cc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O/c1-3-25(18(2)21-10-6-19(16-24)7-11-21)17-20-8-12-22(13-9-20)23(27)26-14-4-5-15-26/h6-13,18H,3-5,14-15,17H2,1-2H3
InChIKeyMIUIALDXOJWXMH-UHFFFAOYSA-N
XLogP4.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[ethyl-[1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 87016926
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39859932
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone
CID 126834637
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167809401
4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
CID 146107246

Frequently Asked Questions

What is the IUPAC name of 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile (CID 55989894) is 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile is CCN(Cc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile?
The InChIKey is MIUIALDXOJWXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-3-25(18(2)21-10-6-19(16-24)7-11-21)17-20-8-12-22(13-9-20)23(27)26-14-4-5-15-26/h6-13,18H,3-5,14-15,17H2,1-2H3.
What are the key properties of 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile?
4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile has a molecular weight of 361.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 55989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).