1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one

C36H52ClN7O4 — CID 143075389

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
SMILESCCCN1CCC(N2Cc3ccccc3NC2=O)CC1.COc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H29ClN4O3.C16H23N3O/c1-28-18-6-5-15(21)13-17(18)23-20(27)22-14-19(26)25-11-7-16(8-12-25)24-9-3-2-4-10-24;1-2-9-18-10-7-14(8-11-18)19-12-13-5-3-4-6-15(13)17-16(19)20/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,22,23,27);3-6,14H,2,7-12H2,1H3,(H,17,20)
InChIKeyLCCTZCZFRZDTDW-UHFFFAOYSA-N
MW682.31 g/mol
LogP5.86
Rot. Bonds8

About 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one

1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 143075389) has the molecular formula C36H52ClN7O4 and a molecular weight of 682.31 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
PubChem CID143075389
Molecular FormulaC36H52ClN7O4
Molecular Weight682.31 g/mol
Exact Mass681.38
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
SMILESCCCN1CCC(N2Cc3ccccc3NC2=O)CC1.COc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H29ClN4O3.C16H23N3O/c1-28-18-6-5-15(21)13-17(18)23-20(27)22-14-19(26)25-11-7-16(8-12-25)24-9-3-2-4-10-24;1-2-9-18-10-7-14(8-11-18)19-12-13-5-3-4-6-15(13)17-16(19)20/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,22,23,27);3-6,14H,2,7-12H2,1H3,(H,17,20)
InChIKeyLCCTZCZFRZDTDW-UHFFFAOYSA-N
XLogP5.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.31
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11445240
2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 954220
N-(5-chloro-2-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 72194952
N-(5-chloro-2-methoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155322902
N-{2-[4-(5-chloro-2-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(2-methylphenyl)urea
CID 2224078
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-(1-phenylethylamino)ethyl]amino]acetamide
CID 4883961
1-(6-Chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018007
N-[3-(4-Benzylpiperazin-1-YL)propyl]-4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512761
N-[3-(4-Benzylpiperazin-1-YL)propyl]-4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512808
2-(4-benzylpiperazin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 563194
N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CID 4579221
N-(5-chloro-2-methoxyphenyl)-4-(2-phenylethyl)-1-piperazinecarboxamide
CID 1240497

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one (CID 143075389) is 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one is CCCN1CCC(N2Cc3ccccc3NC2=O)CC1.COc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one?
The InChIKey is LCCTZCZFRZDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3.C16H23N3O/c1-28-18-6-5-15(21)13-17(18)23-20(27)22-14-19(26)25-11-7-16(8-12-25)24-9-3-2-4-10-24;1-2-9-18-10-7-14(8-11-18)19-12-13-5-3-4-6-15(13)17-16(19)20/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,22,23,27);3-6,14H,2,7-12H2,1H3,(H,17,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one?
1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 682.31 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea;3-(1-propylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 143075389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).