1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea

C26H28ClN5O4 — CID 69449703

IUPAC1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)C(O)c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C26H28ClN5O4/c1-17-7-9-22(36-2)21(15-17)30-26(35)29-18-8-10-23(28-16-18)31-11-13-32(14-12-31)25(34)24(33)19-5-3-4-6-20(19)27/h3-10,15-16,24,33H,11-14H2,1-2H3,(H2,29,30,35)
InChIKeyUQSGXRNJVOOXRC-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.08
Rot. Bonds6

About 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea

1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 69449703) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
PubChem CID69449703
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)C(O)c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C26H28ClN5O4/c1-17-7-9-22(36-2)21(15-17)30-26(35)29-18-8-10-23(28-16-18)31-11-13-32(14-12-31)25(34)24(33)19-5-3-4-6-20(19)27/h3-10,15-16,24,33H,11-14H2,1-2H3,(H2,29,30,35)
InChIKeyUQSGXRNJVOOXRC-UHFFFAOYSA-N
XLogP4.08
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea with MolForge

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Related Compounds

tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 46053542
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 42857231
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 91192403
N-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 46041984
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 42850132
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46042109
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446137

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea (CID 69449703) is 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)C(O)c3ccccc3Cl)CC2)nc1.
What is the InChIKey of 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is UQSGXRNJVOOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-17-7-9-22(36-2)21(15-17)30-26(35)29-18-8-10-23(28-16-18)31-11-13-32(14-12-31)25(34)24(33)19-5-3-4-6-20(19)27/h3-10,15-16,24,33H,11-14H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea?
1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 509.99 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 69449703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).