1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea

C18H26N4O — CID 95228427

IUPAC1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C18H26N4O/c1-14(2)21-18(23)20-11-15-6-5-9-22(12-15)13-17-8-4-3-7-16(17)10-19/h3-4,7-8,14-15H,5-6,9,11-13H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyADCZGDFUKILONO-OAHLLOKOSA-N
MW314.43 g/mol
LogP2.48
Rot. Bonds5

About 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea

1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 95228427) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID95228427
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C18H26N4O/c1-14(2)21-18(23)20-11-15-6-5-9-22(12-15)13-17-8-4-3-7-16(17)10-19/h3-4,7-8,14-15H,5-6,9,11-13H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyADCZGDFUKILONO-OAHLLOKOSA-N
XLogP2.48
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 95214341
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
N-[[(3S)-1-[(2-propan-2-yloxyphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95187363
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 95202610
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 136582146
N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 26329221
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 52521591

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea (CID 95228427) is 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1.
What is the InChIKey of 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is ADCZGDFUKILONO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O/c1-14(2)21-18(23)20-11-15-6-5-9-22(12-15)13-17-8-4-3-7-16(17)10-19/h3-4,7-8,14-15H,5-6,9,11-13H2,1-2H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 314.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 95228427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).