tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate

C16H22N4O5 — CID 131999827

IUPACtert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O5/c1-16(2,3)25-15(22)19-9-5-4-8-18-12-7-6-11(14(17)21)10-13(12)20(23)24/h4-7,10,18H,8-9H2,1-3H3,(H2,17,21)(H,19,22)/b5-4+
InChIKeyTWUZXHCLAPAFEB-SNAWJCMRSA-N
MW350.38 g/mol
LogP2.19
Rot. Bonds7

About tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate (PubChem CID 131999827) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
PubChem CID131999827
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O5/c1-16(2,3)25-15(22)19-9-5-4-8-18-12-7-6-11(14(17)21)10-13(12)20(23)24/h4-7,10,18H,8-9H2,1-3H3,(H2,17,21)(H,19,22)/b5-4+
InChIKeyTWUZXHCLAPAFEB-SNAWJCMRSA-N
XLogP2.19
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid
CID 139891254
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate (CID 131999827) is tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate?
The InChIKey is TWUZXHCLAPAFEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-16(2,3)25-15(22)19-9-5-4-8-18-12-7-6-11(14(17)21)10-13(12)20(23)24/h4-7,10,18H,8-9H2,1-3H3,(H2,17,21)(H,19,22)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate has a molecular weight of 350.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate is sourced from PubChem (CID 131999827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).