[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid

C16H23ClN4O5 — CID 172722165

IUPAC[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
SMILESC[C@H](CCCCNC(=O)O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C
InChIInChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-18-16(23)24)19-14-12(21(25)26)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,18-19H,4-6,9H2,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyGQVUZWFJARDGJK-SNVBAGLBSA-N
MW386.84 g/mol
LogP3.19
Rot. Bonds9

About [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid

[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid (PubChem CID 172722165) has the molecular formula C16H23ClN4O5 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid.

Molecular Properties

Compound Name[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
PubChem CID172722165
Molecular FormulaC16H23ClN4O5
Molecular Weight386.84 g/mol
Exact Mass386.14
IUPAC Name[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
SMILESC[C@H](CCCCNC(=O)O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C
InChIInChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-18-16(23)24)19-14-12(21(25)26)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,18-19H,4-6,9H2,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyGQVUZWFJARDGJK-SNVBAGLBSA-N
XLogP3.19
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175520943
[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
CID 175520966
tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
CID 175520929
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
CID 175520862
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175521013
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid?
The IUPAC name of [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid (CID 172722165) is [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid.
What is the SMILES notation for [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid?
The canonical SMILES for [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid is C[C@H](CCCCNC(=O)O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C.
What is the InChIKey of [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid?
The InChIKey is GQVUZWFJARDGJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-18-16(23)24)19-14-12(21(25)26)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,18-19H,4-6,9H2,1-3H3,(H,23,24)/t10-/m1/s1.
What are the key properties of [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid?
[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid has a molecular weight of 386.84 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid is sourced from PubChem (CID 172722165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).