N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide

C19H25N5O3 — CID 119621087

IUPACN-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N5O3/c25-19(22-10-9-21-16-5-3-1-2-4-6-16)15-7-8-17(18(13-15)24(26)27)23-12-11-20-14-23/h7-8,11-14,16,21H,1-6,9-10H2,(H,22,25)
InChIKeyGPENMBYPDKFXHP-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 119621087) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID119621087
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N5O3/c25-19(22-10-9-21-16-5-3-1-2-4-6-16)15-7-8-17(18(13-15)24(26)27)23-12-11-20-14-23/h7-8,11-14,16,21H,1-6,9-10H2,(H,22,25)
InChIKeyGPENMBYPDKFXHP-UHFFFAOYSA-N
XLogP2.82
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.82
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-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 119621087) is N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCCNC1CCCCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is GPENMBYPDKFXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c25-19(22-10-9-21-16-5-3-1-2-4-6-16)15-7-8-17(18(13-15)24(26)27)23-12-11-20-14-23/h7-8,11-14,16,21H,1-6,9-10H2,(H,22,25).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 371.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 119621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).