[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate

C16H22N4O7 — CID 175148035

IUPAC[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
SMILESCOCCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/COC(N)=O
InChIInChI=1S/C16H22N4O7/c1-25-6-4-8-26-13-10-11(15(17)21)9-12(20(23)24)14(13)19-5-2-3-7-27-16(18)22/h2-3,9-10,19H,4-8H2,1H3,(H2,17,21)(H2,18,22)/b3-2+
InChIKeyKYTNYMASJIOFFE-NSCUHMNNSA-N
MW382.37 g/mol
LogP1.17
Rot. Bonds12

About [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate

[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate (PubChem CID 175148035) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate.

Molecular Properties

Compound Name[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
PubChem CID175148035
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
SMILESCOCCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/COC(N)=O
InChIInChI=1S/C16H22N4O7/c1-25-6-4-8-26-13-10-11(15(17)21)9-12(20(23)24)14(13)19-5-2-3-7-27-16(18)22/h2-3,9-10,19H,4-8H2,1H3,(H2,17,21)(H2,18,22)/b3-2+
InChIKeyKYTNYMASJIOFFE-NSCUHMNNSA-N
XLogP1.17
TPSA169.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
CID 172842329
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
CID 178003324
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 170571335
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
CID 175487153
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
CID 176638323
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide
CID 146295176
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate?
The IUPAC name of [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate (CID 175148035) is [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate.
What is the SMILES notation for [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate?
The canonical SMILES for [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate is COCCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/COC(N)=O.
What is the InChIKey of [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate?
The InChIKey is KYTNYMASJIOFFE-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-25-6-4-8-26-13-10-11(15(17)21)9-12(20(23)24)14(13)19-5-2-3-7-27-16(18)22/h2-3,9-10,19H,4-8H2,1H3,(H2,17,21)(H2,18,22)/b3-2+.
What are the key properties of [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate?
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate has a molecular weight of 382.37 g/mol, XLogP of 1.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate is sourced from PubChem (CID 175148035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).