(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide

C17H19N3O — CID 90027611

IUPAC(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)N=C(N)N)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-12(13-8-4-2-5-9-13)15(16(21)20-17(18)19)14-10-6-3-7-11-14/h2-12,15H,1H3,(H4,18,19,20,21)/t12-,15+/m0/s1
InChIKeySKKSBTGKROCWDQ-SWLSCSKDSA-N
MW281.36 g/mol
LogP2.37
Rot. Bonds4

About (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide

(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide (PubChem CID 90027611) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide.

Molecular Properties

Compound Name(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide
PubChem CID90027611
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)N=C(N)N)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-12(13-8-4-2-5-9-13)15(16(21)20-17(18)19)14-10-6-3-7-11-14/h2-12,15H,1H3,(H4,18,19,20,21)/t12-,15+/m0/s1
InChIKeySKKSBTGKROCWDQ-SWLSCSKDSA-N
XLogP2.37
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

(3R)-2-methyl-3-phenylbutanamide
CID 140836270
bis(carbamothioic S-acid);cumene
CID 87644989
cumene;N'-methylethanimidamide
CID 142863724
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
1-(diaminomethylidene)-2-[(1S)-1-phenylethyl]guanidine
CID 54410144
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-methyl-3-phenylbutanoic acid
CID 29759
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
acetic acid;cumene
CID 172767405
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide?
The IUPAC name of (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide (CID 90027611) is (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide.
What is the SMILES notation for (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide?
The canonical SMILES for (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide is C[C@@H](c1ccccc1)[C@@H](C(=O)N=C(N)N)c1ccccc1.
What is the InChIKey of (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide?
The InChIKey is SKKSBTGKROCWDQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12(13-8-4-2-5-9-13)15(16(21)20-17(18)19)14-10-6-3-7-11-14/h2-12,15H,1H3,(H4,18,19,20,21)/t12-,15+/m0/s1.
What are the key properties of (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide?
(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide has a molecular weight of 281.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide is sourced from PubChem (CID 90027611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).