3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide

C16H25N5 — CID 145413346

IUPAC3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C16H25N5/c1-16(2,3)13-6-4-11(5-7-13)12-8-9-21(10-12)15(19)20-14(17)18/h4-7,12H,8-10H2,1-3H3,(H5,17,18,19,20)
InChIKeyQBKMACKKLOSCML-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.98
Rot. Bonds1

About 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide

3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide (PubChem CID 145413346) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide
PubChem CID145413346
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C16H25N5/c1-16(2,3)13-6-4-11(5-7-13)12-8-9-21(10-12)15(19)20-14(17)18/h4-7,12H,8-10H2,1-3H3,(H5,17,18,19,20)
InChIKeyQBKMACKKLOSCML-UHFFFAOYSA-N
XLogP1.98
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

N-(diaminomethylidene)-4-hydroxy-3-methylpiperidine-1-carboximidamide
CID 114679013
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
N-(diaminomethylidene)-3-methoxypiperidine-1-carboximidamide
CID 102963277
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 120588873
4-(4-tert-butylphenyl)cyclohexan-1-ol
CID 116963195
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161344749
4-(4-tert-butylphenyl)-1-propan-2-ylpiperidine
CID 69030309
1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 134140456
4-tert-butylbenzenecarboximidamide;4-tert-butylcyclohexan-1-amine;4-tert-butylcyclohexane-1-carboximidamide;4-tert-butylpiperidine-1-carboximidamide
CID 160701684
[4-(4-tert-butylphenyl)piperidin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 154798533
2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanimidamide
CID 65252705

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide (CID 145413346) is 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide is [H]/N=C(\N=C(N)N)N1CCC(c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide?
The InChIKey is QBKMACKKLOSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-16(2,3)13-6-4-11(5-7-13)12-8-9-21(10-12)15(19)20-14(17)18/h4-7,12H,8-10H2,1-3H3,(H5,17,18,19,20).
What are the key properties of 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide?
3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide has a molecular weight of 287.41 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(diaminomethylidene)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145413346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).