1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea

C24H29N5O3 — CID 176611237

IUPAC1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(C(C)=O)CC2)c(OC)n1
InChIInChI=1S/C24H29N5O3/c1-16(2)19-8-6-7-9-21(19)29(18-12-14-28(15-13-18)17(3)30)24(31)26-20-10-11-22(25-4)27-23(20)32-5/h6-11,16,18H,12-15H2,1-3,5H3,(H,26,31)
InChIKeyDOKDTTXQOIVKOJ-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.81
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea

1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 176611237) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea
PubChem CID176611237
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(C(C)=O)CC2)c(OC)n1
InChIInChI=1S/C24H29N5O3/c1-16(2)19-8-6-7-9-21(19)29(18-12-14-28(15-13-18)17(3)30)24(31)26-20-10-11-22(25-4)27-23(20)32-5/h6-11,16,18H,12-15H2,1-3,5H3,(H,26,31)
InChIKeyDOKDTTXQOIVKOJ-UHFFFAOYSA-N
XLogP4.81
TPSA79.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetylazetidin-3-yl)-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167457101
methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
CID 167456887
3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457161
1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167456857
1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
CID 167457117
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 171569522
1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;N-hydroxyformamide
CID 167456464
acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea
CID 167457250
ethyl 4-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylate
CID 171569519
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457190
5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid
CID 167456964
3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(1-methyl-2-oxopiperidin-3-yl)-1-(2-propan-2-ylphenyl)urea
CID 167456766

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea (CID 176611237) is 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea is [C-]#[N+]c1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(C(C)=O)CC2)c(OC)n1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The InChIKey is DOKDTTXQOIVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16(2)19-8-6-7-9-21(19)29(18-12-14-28(15-13-18)17(3)30)24(31)26-20-10-11-22(25-4)27-23(20)32-5/h6-11,16,18H,12-15H2,1-3,5H3,(H,26,31).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 435.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 176611237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).