1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

C21H24N4O — CID 87007502

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H24N4O/c1-24(15-18-7-5-6-17(12-18)13-22)21(26)23-14-19-10-11-25(16-19)20-8-3-2-4-9-20/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,26)
InChIKeyWRBHUUIVQXXFCN-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.23
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (PubChem CID 87007502) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
PubChem CID87007502
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H24N4O/c1-24(15-18-7-5-6-17(12-18)13-22)21(26)23-14-19-10-11-25(16-19)20-8-3-2-4-9-20/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,26)
InChIKeyWRBHUUIVQXXFCN-UHFFFAOYSA-N
XLogP3.23
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
2-cyano-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 70778468
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 71884624
2,6-dihydroxy-N-methyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 95210396
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-(cyclopropylmethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylurea
CID 87007508
2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (CID 87007502) is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is CN(Cc1cccc(C#N)c1)C(=O)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The InChIKey is WRBHUUIVQXXFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-24(15-18-7-5-6-17(12-18)13-22)21(26)23-14-19-10-11-25(16-19)20-8-3-2-4-9-20/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,26).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 87007502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).