3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea

C26H32N4O2 — CID 69168670

IUPAC3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
SMILESCCC(CC)(NC(N)=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C26H32N4O2/c1-4-26(5-2,29-25(28)32)23-16-22(9-6-18(23)3)24(31)30-14-12-21(13-15-30)20-10-7-19(17-27)8-11-20/h6-11,16,21H,4-5,12-15H2,1-3H3,(H3,28,29,32)
InChIKeyWOACOOQNOPLUBM-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.57
Rot. Bonds6

About 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea

3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea (PubChem CID 69168670) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea.

Molecular Properties

Compound Name3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
PubChem CID69168670
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
SMILESCCC(CC)(NC(N)=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C26H32N4O2/c1-4-26(5-2,29-25(28)32)23-16-22(9-6-18(23)3)24(31)30-14-12-21(13-15-30)20-10-7-19(17-27)8-11-20/h6-11,16,21H,4-5,12-15H2,1-3H3,(H3,28,29,32)
InChIKeyWOACOOQNOPLUBM-UHFFFAOYSA-N
XLogP4.57
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea?
The IUPAC name of 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea (CID 69168670) is 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea.
What is the SMILES notation for 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea?
The canonical SMILES for 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea is CCC(CC)(NC(N)=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C.
What is the InChIKey of 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea?
The InChIKey is WOACOOQNOPLUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-4-26(5-2,29-25(28)32)23-16-22(9-6-18(23)3)24(31)30-14-12-21(13-15-30)20-10-7-19(17-27)8-11-20/h6-11,16,21H,4-5,12-15H2,1-3H3,(H3,28,29,32).
What are the key properties of 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea?
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea has a molecular weight of 432.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea is sourced from PubChem (CID 69168670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).