N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride

C15H22Cl2N4O4 — CID 119667313

IUPACN-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
SMILESCCCCC(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21ClN4O4.ClH/c1-2-3-5-10(8-17)19-13(21)9-18-15(22)14-11(16)6-4-7-12(14)20(23)24;/h4,6-7,10H,2-3,5,8-9,17H2,1H3,(H,18,22)(H,19,21);1H
InChIKeyBTCFSVOTUNTARJ-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.03
Rot. Bonds9

About N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride

N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride (PubChem CID 119667313) has the molecular formula C15H22Cl2N4O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
PubChem CID119667313
Molecular FormulaC15H22Cl2N4O4
Molecular Weight393.27 g/mol
Exact Mass392.10
IUPAC NameN-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
SMILESCCCCC(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21ClN4O4.ClH/c1-2-3-5-10(8-17)19-13(21)9-18-15(22)14-11(16)6-4-7-12(14)20(23)24;/h4,6-7,10H,2-3,5,8-9,17H2,1H3,(H,18,22)(H,19,21);1H
InChIKeyBTCFSVOTUNTARJ-UHFFFAOYSA-N
XLogP2.03
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.03
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

N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
N-(1-aminohexan-2-yl)-2-(2-chlorophenyl)acetamide;hydrochloride
CID 119667896
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-3-bromobenzamide
CID 119665856
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride (CID 119667313) is N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride is CCCCC(CN)NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride?
The InChIKey is BTCFSVOTUNTARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O4.ClH/c1-2-3-5-10(8-17)19-13(21)9-18-15(22)14-11(16)6-4-7-12(14)20(23)24;/h4,6-7,10H,2-3,5,8-9,17H2,1H3,(H,18,22)(H,19,21);1H.
What are the key properties of N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride?
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride has a molecular weight of 393.27 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).