N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C30H31ClN6O6 — CID 163649500

IUPACN-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1-c1noc(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C30H31ClN6O6/c1-18-27(28(35-43-18)21-7-5-6-8-26(21)42-4)30(39)33-14-13-32-23-16-24(25(37(40)41)15-22(23)31)34-29(38)20-11-9-19(10-12-20)17-36(2)3/h5-12,15-16,32H,13-14,17H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyILARLWRTESREQI-UHFFFAOYSA-N
MW607.07 g/mol
LogP5.38
Rot. Bonds12

About N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 163649500) has the molecular formula C30H31ClN6O6 and a molecular weight of 607.07 g/mol. Its IUPAC name is N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID163649500
Molecular FormulaC30H31ClN6O6
Molecular Weight607.07 g/mol
Exact Mass606.20
IUPAC NameN-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1-c1noc(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C30H31ClN6O6/c1-18-27(28(35-43-18)21-7-5-6-8-26(21)42-4)30(39)33-14-13-32-23-16-24(25(37(40)41)15-22(23)31)34-29(38)20-11-9-19(10-12-20)17-36(2)3/h5-12,15-16,32H,13-14,17H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyILARLWRTESREQI-UHFFFAOYSA-N
XLogP5.38
TPSA151.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 163649500) is N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccccc1-c1noc(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ILARLWRTESREQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O6/c1-18-27(28(35-43-18)21-7-5-6-8-26(21)42-4)30(39)33-14-13-32-23-16-24(25(37(40)41)15-22(23)31)34-29(38)20-11-9-19(10-12-20)17-36(2)3/h5-12,15-16,32H,13-14,17H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 607.07 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163649500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).