[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate

C16H23ClN4O5 — CID 175520943

IUPAC[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
SMILESC[C@@H](CCCCOC(N)=O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C
InChIInChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-26-16(18)23)19-14-12(21(24)25)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,19H,4-6,9H2,1-3H3,(H2,18,23)/t10-/m0/s1
InChIKeyZTCXVWXTUUVHLZ-JTQLQIEISA-N
MW386.84 g/mol
LogP3.02
Rot. Bonds9

About [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate

[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate (PubChem CID 175520943) has the molecular formula C16H23ClN4O5 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate.

Molecular Properties

Compound Name[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
PubChem CID175520943
Molecular FormulaC16H23ClN4O5
Molecular Weight386.84 g/mol
Exact Mass386.14
IUPAC Name[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
SMILESC[C@@H](CCCCOC(N)=O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C
InChIInChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-26-16(18)23)19-14-12(21(24)25)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,19H,4-6,9H2,1-3H3,(H2,18,23)/t10-/m0/s1
InChIKeyZTCXVWXTUUVHLZ-JTQLQIEISA-N
XLogP3.02
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
CID 172722165
[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175521013
2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
CID 112740994
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
CID 175520966
5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
CID 175520862
tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
CID 175520929
2-methoxy-N,N-dimethyl-3-nitro-6-propan-2-ylbenzamide
CID 59675329
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The IUPAC name of [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate (CID 175520943) is [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate.
What is the SMILES notation for [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The canonical SMILES for [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate is C[C@@H](CCCCOC(N)=O)Nc1c([N+](=O)[O-])ccc(Cl)c1C(=O)N(C)C.
What is the InChIKey of [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The InChIKey is ZTCXVWXTUUVHLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN4O5/c1-10(6-4-5-9-26-16(18)23)19-14-12(21(24)25)8-7-11(17)13(14)15(22)20(2)3/h7-8,10,19H,4-6,9H2,1-3H3,(H2,18,23)/t10-/m0/s1.
What are the key properties of [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate has a molecular weight of 386.84 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate is sourced from PubChem (CID 175520943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).