1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea

C21H24N4O — CID 97050725

IUPAC1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(C#N)cc1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H24N4O/c1-16(19-5-4-6-20(13-19)25-11-2-3-12-25)24-21(26)23-15-18-9-7-17(14-22)8-10-18/h4-10,13,16H,2-3,11-12,15H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeySEIBNMYXIUCODT-INIZCTEOSA-N
MW348.45 g/mol
LogP3.72
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea

1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea (PubChem CID 97050725) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
PubChem CID97050725
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(C#N)cc1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H24N4O/c1-16(19-5-4-6-20(13-19)25-11-2-3-12-25)24-21(26)23-15-18-9-7-17(14-22)8-10-18/h4-10,13,16H,2-3,11-12,15H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeySEIBNMYXIUCODT-INIZCTEOSA-N
XLogP3.72
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050726
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 38275681
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 60942190
1-N-methyl-3-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166234095
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050637
1-(1-propan-2-ylpyrazol-4-yl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 71856059
3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 110405088
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
4-(hydroxymethyl)-2-methoxy-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 166253184
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea (CID 97050725) is 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea is C[C@H](NC(=O)NCc1ccc(C#N)cc1)c1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
The InChIKey is SEIBNMYXIUCODT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16(19-5-4-6-20(13-19)25-11-2-3-12-25)24-21(26)23-15-18-9-7-17(14-22)8-10-18/h4-10,13,16H,2-3,11-12,15H2,1H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea?
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 97050725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).