N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine

C14H19N5O2 — CID 97164472

IUPACN-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
SMILESCN(C[C@H]1CCCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-18(9-10-3-2-6-15-8-10)14-16-12-5-4-11(19(20)21)7-13(12)17-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJTIYPQBDSDKIIK-JTQLQIEISA-N
MW289.34 g/mol
LogP1.91
Rot. Bonds4

About N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine

N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine (PubChem CID 97164472) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
PubChem CID97164472
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
SMILESCN(C[C@H]1CCCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-18(9-10-3-2-6-15-8-10)14-16-12-5-4-11(19(20)21)7-13(12)17-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJTIYPQBDSDKIIK-JTQLQIEISA-N
XLogP1.91
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine (CID 97164472) is N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine is CN(C[C@H]1CCCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The InChIKey is JTIYPQBDSDKIIK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N5O2/c1-18(9-10-3-2-6-15-8-10)14-16-12-5-4-11(19(20)21)7-13(12)17-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine?
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine has a molecular weight of 289.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 97164472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).