N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide

C18H17Cl2N3O4 — CID 133308155

IUPACN-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCC(O)c2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O4/c19-12-5-11(6-13(20)8-12)17(24)9-21-15-4-1-10(7-16(15)23(26)27)18(25)22-14-2-3-14/h1,4-8,14,17,21,24H,2-3,9H2,(H,22,25)
InChIKeyLIYIPLXSCMQEPS-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.94
Rot. Bonds7

About N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide

N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide (PubChem CID 133308155) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
PubChem CID133308155
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC NameN-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCC(O)c2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O4/c19-12-5-11(6-13(20)8-12)17(24)9-21-15-4-1-10(7-16(15)23(26)27)18(25)22-14-2-3-14/h1,4-8,14,17,21,24H,2-3,9H2,(H,22,25)
InChIKeyLIYIPLXSCMQEPS-UHFFFAOYSA-N
XLogP3.94
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
4-(cyclopropylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-nitrobenzamide
CID 111441471
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide (CID 133308155) is N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NCC(O)c2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
The InChIKey is LIYIPLXSCMQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-12-5-11(6-13(20)8-12)17(24)9-21-15-4-1-10(7-16(15)23(26)27)18(25)22-14-2-3-14/h1,4-8,14,17,21,24H,2-3,9H2,(H,22,25).
What are the key properties of N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide?
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide has a molecular weight of 410.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 133308155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).