N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide

C13H17ClN4O4 — CID 119523735

IUPACN-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
SMILESCC(C)(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O4/c1-13(2,7-15)17-10(19)6-16-12(20)11-8(14)4-3-5-9(11)18(21)22/h3-5H,6-7,15H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyWGBJFBDPVHQQJM-UHFFFAOYSA-N
MW328.76 g/mol
LogP0.83
Rot. Bonds6

About N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide

N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide (PubChem CID 119523735) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
PubChem CID119523735
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC NameN-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
SMILESCC(C)(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O4/c1-13(2,7-15)17-10(19)6-16-12(20)11-8(14)4-3-5-9(11)18(21)22/h3-5H,6-7,15H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyWGBJFBDPVHQQJM-UHFFFAOYSA-N
XLogP0.83
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.83
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

2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119667313
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
2-[1-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 119217658
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119380089
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide?
The IUPAC name of N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide (CID 119523735) is N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide is CC(C)(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide?
The InChIKey is WGBJFBDPVHQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-13(2,7-15)17-10(19)6-16-12(20)11-8(14)4-3-5-9(11)18(21)22/h3-5H,6-7,15H2,1-2H3,(H,16,20)(H,17,19).
What are the key properties of N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide?
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide has a molecular weight of 328.76 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 119523735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).