ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate

C25H30ClN3O3 — CID 19087680

IUPACethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(Cl)ccc1C(N)=O
InChIInChI=1S/C25H30ClN3O3/c1-2-32-25(31)29(23-18-21(26)10-11-22(23)24(27)30)15-7-6-14-28-16-12-20(13-17-28)19-8-4-3-5-9-19/h3-5,8-12,18H,2,6-7,13-17H2,1H3,(H2,27,30)
InChIKeyBWMIAIYWSAHOOT-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.97
Rot. Bonds9

About ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate

ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate (PubChem CID 19087680) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate
PubChem CID19087680
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Nameethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(Cl)ccc1C(N)=O
InChIInChI=1S/C25H30ClN3O3/c1-2-32-25(31)29(23-18-21(26)10-11-22(23)24(27)30)15-7-6-14-28-16-12-20(13-17-28)19-8-4-3-5-9-19/h3-5,8-12,18H,2,6-7,13-17H2,1H3,(H2,27,30)
InChIKeyBWMIAIYWSAHOOT-UHFFFAOYSA-N
XLogP4.97
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid
CID 19087658
methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
CID 19087699
methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate
CID 139881375
ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
CID 67883037
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071
1-(2,4-dichlorophenyl)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
CID 54565754
N-(2-carbamoylphenyl)-4-chloro-N-(2-ethoxyethyl)-2-methylbenzamide
CID 170710842
6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione
CID 19087747
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanamine;hydrochloride
CID 131711213
1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]piperidine-2,6-dione
CID 21448171
methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
CID 19092298

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate?
The IUPAC name of ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate (CID 19087680) is ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate.
What is the SMILES notation for ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate?
The canonical SMILES for ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate is CCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(Cl)ccc1C(N)=O.
What is the InChIKey of ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate?
The InChIKey is BWMIAIYWSAHOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-2-32-25(31)29(23-18-21(26)10-11-22(23)24(27)30)15-7-6-14-28-16-12-20(13-17-28)19-8-4-3-5-9-19/h3-5,8-12,18H,2,6-7,13-17H2,1H3,(H2,27,30).
What are the key properties of ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate?
ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate has a molecular weight of 455.99 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate is sourced from PubChem (CID 19087680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).