2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate

C26H33ClN4O4 — CID 59778578

IUPAC2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C26H33ClN4O4/c1-2-19-7-9-21(10-8-19)30-25(34)35-16-13-26(11-14-31(15-12-26)23(32)17-28)24(33)29-18-20-5-3-4-6-22(20)27/h3-10H,2,11-18,28H2,1H3,(H,29,33)(H,30,34)
InChIKeyHVIDJOPSBRBSAV-UHFFFAOYSA-N
MW501.03 g/mol
LogP3.72
Rot. Bonds9

About 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate

2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate (PubChem CID 59778578) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
PubChem CID59778578
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C26H33ClN4O4/c1-2-19-7-9-21(10-8-19)30-25(34)35-16-13-26(11-14-31(15-12-26)23(32)17-28)24(33)29-18-20-5-3-4-6-22(20)27/h3-10H,2,11-18,28H2,1H3,(H,29,33)(H,30,34)
InChIKeyHVIDJOPSBRBSAV-UHFFFAOYSA-N
XLogP3.72
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 91555277
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl N-(4-ethylphenyl)carbamate
CID 59778513
[1-(2-aminoacetyl)-3-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-3-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163088
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
CID 91330609
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 59778427
1-(2-aminoacetyl)-4-[(2-carbamoyl-5-ethylphenoxy)methyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 25025220
1-[3-amino-2-(4-ethylphenyl)-3-oxopropyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 140526672

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate?
The IUPAC name of 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate (CID 59778578) is 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CN)CC2)cc1.
What is the InChIKey of 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate?
The InChIKey is HVIDJOPSBRBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-2-19-7-9-21(10-8-19)30-25(34)35-16-13-26(11-14-31(15-12-26)23(32)17-28)24(33)29-18-20-5-3-4-6-22(20)27/h3-10H,2,11-18,28H2,1H3,(H,29,33)(H,30,34).
What are the key properties of 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate?
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate has a molecular weight of 501.03 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 59778578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).