N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride

C16H28ClN5O3 — CID 119619615

IUPACN-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCCNC1CCCCCC1.Cl
InChIInChI=1S/C16H27N5O3.ClH/c1-13-19-15(21(23)24)12-20(13)11-8-16(22)18-10-9-17-14-6-4-2-3-5-7-14;/h12,14,17H,2-11H2,1H3,(H,18,22);1H
InChIKeyZQMFQQWZSKSNIM-UHFFFAOYSA-N
MW373.89 g/mol
LogP2.34
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride (PubChem CID 119619615) has the molecular formula C16H28ClN5O3 and a molecular weight of 373.89 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
PubChem CID119619615
Molecular FormulaC16H28ClN5O3
Molecular Weight373.89 g/mol
Exact Mass373.19
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCCNC1CCCCCC1.Cl
InChIInChI=1S/C16H27N5O3.ClH/c1-13-19-15(21(23)24)12-20(13)11-8-16(22)18-10-9-17-14-6-4-2-3-5-7-14;/h12,14,17H,2-11H2,1H3,(H,18,22);1H
InChIKeyZQMFQQWZSKSNIM-UHFFFAOYSA-N
XLogP2.34
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 52.34
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

N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
N-(2-amino-1-cyclohexylethyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119590097
N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119586069
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride (CID 119619615) is N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride is Cc1nc([N+](=O)[O-])cn1CCC(=O)NCCNC1CCCCCC1.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The InChIKey is ZQMFQQWZSKSNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3.ClH/c1-13-19-15(21(23)24)12-20(13)11-8-16(22)18-10-9-17-14-6-4-2-3-5-7-14;/h12,14,17H,2-11H2,1H3,(H,18,22);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride has a molecular weight of 373.89 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 119619615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).