methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate

C26H31N3O6 — CID 139881375

IUPACmethyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C26H31N3O6/c1-3-35-26(31)28(24-12-11-22(29(32)33)19-23(24)25(30)34-2)16-8-7-15-27-17-13-21(14-18-27)20-9-5-4-6-10-20/h4-6,9-13,19H,3,7-8,14-18H2,1-2H3
InChIKeyNVMGUVIGTYTALW-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.91
Rot. Bonds10

About methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate

methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate (PubChem CID 139881375) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate
PubChem CID139881375
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Namemethyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C26H31N3O6/c1-3-35-26(31)28(24-12-11-22(29(32)33)19-23(24)25(30)34-2)16-8-7-15-27-17-13-21(14-18-27)20-9-5-4-6-10-20/h4-6,9-13,19H,3,7-8,14-18H2,1-2H3
InChIKeyNVMGUVIGTYTALW-UHFFFAOYSA-N
XLogP4.91
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
CID 19087699
ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate
CID 19087680
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
CID 67883037
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate
CID 174314760
5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate (CID 139881375) is methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate is CCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate?
The InChIKey is NVMGUVIGTYTALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-3-35-26(31)28(24-12-11-22(29(32)33)19-23(24)25(30)34-2)16-8-7-15-27-17-13-21(14-18-27)20-9-5-4-6-10-20/h4-6,9-13,19H,3,7-8,14-18H2,1-2H3.
What are the key properties of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate?
methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate has a molecular weight of 481.55 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 139881375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).