(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide

C14H20N4O — CID 54558588

IUPAC(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H]2CN(C)C[C@H]2C(=O)N=C(N)N)cc1
InChIInChI=1S/C14H20N4O/c1-9-3-5-10(6-4-9)11-7-18(2)8-12(11)13(19)17-14(15)16/h3-6,11-12H,7-8H2,1-2H3,(H4,15,16,17,19)/t11-,12+/m0/s1
InChIKeyZOYGBQIULGWESU-NWDGAFQWSA-N
MW260.34 g/mol
LogP0.44
Rot. Bonds2

About (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 54558588) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID54558588
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H]2CN(C)C[C@H]2C(=O)N=C(N)N)cc1
InChIInChI=1S/C14H20N4O/c1-9-3-5-10(6-4-9)11-7-18(2)8-12(11)13(19)17-14(15)16/h3-6,11-12H,7-8H2,1-2H3,(H4,15,16,17,19)/t11-,12+/m0/s1
InChIKeyZOYGBQIULGWESU-NWDGAFQWSA-N
XLogP0.44
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
CID 99986873
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285
N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 54517711
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
CID 40542647
(3R,4R)-4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid
CID 87627459
(1-methyl-4-phenylpyrrolidin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 166828290

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide (CID 54558588) is (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)N=C(N)N)cc1.
What is the InChIKey of (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZOYGBQIULGWESU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20N4O/c1-9-3-5-10(6-4-9)11-7-18(2)8-12(11)13(19)17-14(15)16/h3-6,11-12H,7-8H2,1-2H3,(H4,15,16,17,19)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 260.34 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 54558588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).