2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate

C22H28N4O3 — CID 59081077

IUPAC2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate
SMILES[3H]OC1C(N)CCCN1/C(N)=N/C(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,17-12-10-16(11-13-17)15-7-4-3-5-8-15)29-21(28)25-20(24)26-14-6-9-18(23)19(26)27/h3-5,7-8,10-13,18-19,27H,6,9,14,23H2,1-2H3,(H2,24,25,28)/i27T
InChIKeyVCXSTFOQUSPIDH-SUSGUTBYSA-N
MW398.50 g/mol
LogP2.78
Rot. Bonds4

About 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate

2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate (PubChem CID 59081077) has the molecular formula C22H28N4O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate.

Molecular Properties

Compound Name2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate
PubChem CID59081077
Molecular FormulaC22H28N4O3
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate
SMILES[3H]OC1C(N)CCCN1/C(N)=N/C(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,17-12-10-16(11-13-17)15-7-4-3-5-8-15)29-21(28)25-20(24)26-14-6-9-18(23)19(26)27/h3-5,7-8,10-13,18-19,27H,6,9,14,23H2,1-2H3,(H2,24,25,28)/i27T
InChIKeyVCXSTFOQUSPIDH-SUSGUTBYSA-N
XLogP2.78
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
CID 74934592
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate
CID 177209459
2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate
CID 177209466
5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 130455263
tert-butyl (2S)-2-[(4-phenylbenzoyl)oxymethyl]azetidine-1-carboxylate
CID 11303113
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10075612
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(4-phenylphenyl)acetamide
CID 91763160
cyclobutylmethyl 3-amino-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137470985
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 9492409

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate?
The IUPAC name of 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate (CID 59081077) is 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate.
What is the SMILES notation for 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate?
The canonical SMILES for 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate is [3H]OC1C(N)CCCN1/C(N)=N/C(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate?
The InChIKey is VCXSTFOQUSPIDH-SUSGUTBYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,17-12-10-16(11-13-17)15-7-4-3-5-8-15)29-21(28)25-20(24)26-14-6-9-18(23)19(26)27/h3-5,7-8,10-13,18-19,27H,6,9,14,23H2,1-2H3,(H2,24,25,28)/i27T.
What are the key properties of 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate?
2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate has a molecular weight of 398.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)propan-2-yl (NE)-N-[amino-(3-amino-2-tritiooxypiperidin-1-yl)methylidene]carbamate is sourced from PubChem (CID 59081077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).