N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine

C14H17N5O3 — CID 56784891

IUPACN-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccnc(OCC2CC2)c1
InChIInChI=1S/C14H17N5O3/c1-18-9-17-14(19(20)21)13(18)16-7-11-4-5-15-12(6-11)22-8-10-2-3-10/h4-6,9-10,16H,2-3,7-8H2,1H3
InChIKeyBMBHPNPJLZYXNF-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.12
Rot. Bonds7

About N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine

N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 56784891) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID56784891
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccnc(OCC2CC2)c1
InChIInChI=1S/C14H17N5O3/c1-18-9-17-14(19(20)21)13(18)16-7-11-4-5-15-12(6-11)22-8-10-2-3-10/h4-6,9-10,16H,2-3,7-8H2,1H3
InChIKeyBMBHPNPJLZYXNF-UHFFFAOYSA-N
XLogP2.12
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(6R)-2-nitro-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 137661586
7-Methyl-2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166627636
(7R)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166628268
2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 166629487
7-Methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166632351
(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166635516
7-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166635743
2-nitro-7-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 166636450
4-[2-(2-Methyl-5-nitroimidazol-1-yl)ethoxymethyl]pyridine
CID 164619651
3-methyl-5-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]imidazol-4-amine
CID 40060182
(NZ)-N-[imidazol-1-yl-[2-(2-methylpropoxy)-3-pyridinyl]methylidene]hydroxylamine
CID 56658346
(NZ)-N-[[2-(cyclohexylmethoxy)-3-pyridinyl]-(2-methylimidazol-1-yl)methylidene]hydroxylamine
CID 56672864

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine (CID 56784891) is N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCc1ccnc(OCC2CC2)c1.
What is the InChIKey of N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is BMBHPNPJLZYXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-18-9-17-14(19(20)21)13(18)16-7-11-4-5-15-12(6-11)22-8-10-2-3-10/h4-6,9-10,16H,2-3,7-8H2,1H3.
What are the key properties of N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 303.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 56784891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).