N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine

C18H26N4O3 — CID 144796860

IUPACN-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
SMILESCC(C)(C)OC(NC1CCN(c2ccncc2[N+](=O)[O-])C1)=C1CCC1
InChIInChI=1S/C18H26N4O3/c1-18(2,3)25-17(13-5-4-6-13)20-14-8-10-21(12-14)15-7-9-19-11-16(15)22(23)24/h7,9,11,14,20H,4-6,8,10,12H2,1-3H3
InChIKeyYCIVIFHDPZCRPH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.37
Rot. Bonds5

About N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine

N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine (PubChem CID 144796860) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
PubChem CID144796860
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
SMILESCC(C)(C)OC(NC1CCN(c2ccncc2[N+](=O)[O-])C1)=C1CCC1
InChIInChI=1S/C18H26N4O3/c1-18(2,3)25-17(13-5-4-6-13)20-14-8-10-21(12-14)15-7-9-19-11-16(15)22(23)24/h7,9,11,14,20H,4-6,8,10,12H2,1-3H3
InChIKeyYCIVIFHDPZCRPH-UHFFFAOYSA-N
XLogP3.37
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine (CID 144796860) is N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine is CC(C)(C)OC(NC1CCN(c2ccncc2[N+](=O)[O-])C1)=C1CCC1.
What is the InChIKey of N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine?
The InChIKey is YCIVIFHDPZCRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-18(2,3)25-17(13-5-4-6-13)20-14-8-10-21(12-14)15-7-9-19-11-16(15)22(23)24/h7,9,11,14,20H,4-6,8,10,12H2,1-3H3.
What are the key properties of N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine?
N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine has a molecular weight of 346.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 144796860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).