1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea

C34H42N4O2 — CID 16745305

IUPAC1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea
SMILESCc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIInChI=1S/C34H42N4O2/c1-26-7-9-28(10-8-26)23-37-18-15-27(16-19-37)17-20-38(33(40)36-34(2,3)25-39)24-29-11-13-31(14-12-29)32-6-4-5-30(21-32)22-35/h4-14,21,27,39H,15-20,23-25H2,1-3H3,(H,36,40)
InChIKeyRZVYRHSWGGMFAN-UHFFFAOYSA-N
MW538.74 g/mol
LogP6.12
Rot. Bonds10

About 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea

1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea (PubChem CID 16745305) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea
PubChem CID16745305
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Name1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea
SMILESCc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIInChI=1S/C34H42N4O2/c1-26-7-9-28(10-8-26)23-37-18-15-27(16-19-37)17-20-38(33(40)36-34(2,3)25-39)24-29-11-13-31(14-12-29)32-6-4-5-30(21-32)22-35/h4-14,21,27,39H,15-20,23-25H2,1-3H3,(H,36,40)
InChIKeyRZVYRHSWGGMFAN-UHFFFAOYSA-N
XLogP6.12
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
CID 18621036
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 154071699
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-(4-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 129105203

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea (CID 16745305) is 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea is Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1.
What is the InChIKey of 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea?
The InChIKey is RZVYRHSWGGMFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-26-7-9-28(10-8-26)23-37-18-15-27(16-19-37)17-20-38(33(40)36-34(2,3)25-39)24-29-11-13-31(14-12-29)32-6-4-5-30(21-32)22-35/h4-14,21,27,39H,15-20,23-25H2,1-3H3,(H,36,40).
What are the key properties of 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea?
1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea has a molecular weight of 538.74 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 16745305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).