[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate

C24H28ClN5O4 — CID 67368899

IUPAC[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C(COC(N)=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H28ClN5O4/c1-33-22-11-20(27)19(25)10-18(22)23(31)29-13-16-6-8-30(9-7-16)21(14-34-24(28)32)17-4-2-15(12-26)3-5-17/h2-5,10-11,16,21H,6-9,13-14,27H2,1H3,(H2,28,32)(H,29,31)
InChIKeyBXSKQPYDHHBTIX-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.08
Rot. Bonds8

About [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate (PubChem CID 67368899) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate.

Molecular Properties

Compound Name[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate
PubChem CID67368899
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C(COC(N)=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H28ClN5O4/c1-33-22-11-20(27)19(25)10-18(22)23(31)29-13-16-6-8-30(9-7-16)21(14-34-24(28)32)17-4-2-15(12-26)3-5-17/h2-5,10-11,16,21H,6-9,13-14,27H2,1H3,(H2,28,32)(H,29,31)
InChIKeyBXSKQPYDHHBTIX-UHFFFAOYSA-N
XLogP3.08
TPSA143.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
CID 45274994
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-2-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 119831449
CID 59280146
CID 59280146
4-amino-5-chloro-N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 44522222
3-[3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]phenyl]propyl carbamate
CID 67369244
[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid
CID 68586353
[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
CID 45275222
4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 174744727
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate?
The IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate (CID 67368899) is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate.
What is the SMILES notation for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate?
The canonical SMILES for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C(COC(N)=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate?
The InChIKey is BXSKQPYDHHBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-33-22-11-20(27)19(25)10-18(22)23(31)29-13-16-6-8-30(9-7-16)21(14-34-24(28)32)17-4-2-15(12-26)3-5-17/h2-5,10-11,16,21H,6-9,13-14,27H2,1H3,(H2,28,32)(H,29,31).
What are the key properties of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate?
[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate has a molecular weight of 485.97 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-2-(4-cyanophenyl)ethyl] carbamate is sourced from PubChem (CID 67368899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).