[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

C29H31ClN4O4 — CID 59778503

IUPAC[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C29H31ClN4O4/c1-2-21-9-11-24(12-10-21)33-28(37)38-20-29(27(36)32-19-22-6-3-4-8-25(22)30)13-16-34(17-14-29)26(35)23-7-5-15-31-18-23/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyJJINWDULCRRCCL-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.08
Rot. Bonds8

About [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 59778503) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID59778503
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C29H31ClN4O4/c1-2-21-9-11-24(12-10-21)33-28(37)38-20-29(27(36)32-19-22-6-3-4-8-25(22)30)13-16-34(17-14-29)26(35)23-7-5-15-31-18-23/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyJJINWDULCRRCCL-UHFFFAOYSA-N
XLogP5.08
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 25025604
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
CID 59778602
[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
CID 91330609
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 42215969
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3-methoxyphenyl)carbamate
CID 59778402
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
N-ethyl-1-(pyridine-3-carbonyl)-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083678
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
CID 52667072

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (CID 59778503) is [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is JJINWDULCRRCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-2-21-9-11-24(12-10-21)33-28(37)38-20-29(27(36)32-19-22-6-3-4-8-25(22)30)13-16-34(17-14-29)26(35)23-7-5-15-31-18-23/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3,(H,32,36)(H,33,37).
What are the key properties of [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 535.04 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 59778503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).