(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium

C23H32N3O2+ — CID 123731050

IUPAC(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
SMILESCC(C)(C)OC(=O)N[N+](C)(C)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)24-26(4,5)20-16-25(17-20)21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3/p+1
InChIKeyDEAHKZXDYORWGQ-UHFFFAOYSA-O
MW382.53 g/mol
LogP3.98
Rot. Bonds5

About (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium

(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium (PubChem CID 123731050) has the molecular formula C23H32N3O2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
PubChem CID123731050
Molecular FormulaC23H32N3O2+
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
SMILESCC(C)(C)OC(=O)N[N+](C)(C)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)24-26(4,5)20-16-25(17-20)21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3/p+1
InChIKeyDEAHKZXDYORWGQ-UHFFFAOYSA-O
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
CID 131729015
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 67444592
tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate
CID 164557616
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium?
The IUPAC name of (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium (CID 123731050) is (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium?
The canonical SMILES for (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium is CC(C)(C)OC(=O)N[N+](C)(C)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium?
The InChIKey is DEAHKZXDYORWGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)24-26(4,5)20-16-25(17-20)21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3/p+1.
What are the key properties of (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium?
(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium has a molecular weight of 382.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium is sourced from PubChem (CID 123731050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).