1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea

C30H32N4O — CID 70036557

IUPAC1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea
SMILESN#Cc1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccccc5)ccc4C3)CC2)c1
InChIInChI=1S/C30H32N4O/c31-20-22-5-4-6-25(17-22)24-13-15-34(16-14-24)21-23-9-10-27-19-29(12-11-26(27)18-23)33-30(35)32-28-7-2-1-3-8-28/h1-8,11-12,17,19,23-24H,9-10,13-16,18,21H2,(H2,32,33,35)
InChIKeyLTXHKJDALRFGNC-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.19
Rot. Bonds5

About 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea

1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea (PubChem CID 70036557) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea
PubChem CID70036557
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea
SMILESN#Cc1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccccc5)ccc4C3)CC2)c1
InChIInChI=1S/C30H32N4O/c31-20-22-5-4-6-25(17-22)24-13-15-34(16-14-24)21-23-9-10-27-19-29(12-11-26(27)18-23)33-30(35)32-28-7-2-1-3-8-28/h1-8,11-12,17,19,23-24H,9-10,13-16,18,21H2,(H2,32,33,35)
InChIKeyLTXHKJDALRFGNC-UHFFFAOYSA-N
XLogP6.19
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea with MolForge

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Related Compounds

3-[1-[[6-(phenylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide
CID 70037789
3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide
CID 70036138
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467814
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
1-(3-cyanophenyl)-3-(4-methylidenearsanylphenyl)urea
CID 161267287
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea?
The IUPAC name of 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea (CID 70036557) is 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea?
The canonical SMILES for 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea is N#Cc1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccccc5)ccc4C3)CC2)c1.
What is the InChIKey of 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea?
The InChIKey is LTXHKJDALRFGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c31-20-22-5-4-6-25(17-22)24-13-15-34(16-14-24)21-23-9-10-27-19-29(12-11-26(27)18-23)33-30(35)32-28-7-2-1-3-8-28/h1-8,11-12,17,19,23-24H,9-10,13-16,18,21H2,(H2,32,33,35).
What are the key properties of 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea?
1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea has a molecular weight of 464.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea is sourced from PubChem (CID 70036557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).