(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide

C18H21N3O2 — CID 73053013

IUPAC(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
SMILESCOc1ccc([C@H](Cc2ccc(C)cc2)C(=O)N=C(N)N)cc1
InChIInChI=1S/C18H21N3O2/c1-12-3-5-13(6-4-12)11-16(17(22)21-18(19)20)14-7-9-15(23-2)10-8-14/h3-10,16H,11H2,1-2H3,(H4,19,20,21,22)/t16-/m0/s1
InChIKeyDIJASMSJMOCVBQ-INIZCTEOSA-N
MW311.39 g/mol
LogP2.13
Rot. Bonds5

About (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide

(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide (PubChem CID 73053013) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
PubChem CID73053013
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
SMILESCOc1ccc([C@H](Cc2ccc(C)cc2)C(=O)N=C(N)N)cc1
InChIInChI=1S/C18H21N3O2/c1-12-3-5-13(6-4-12)11-16(17(22)21-18(19)20)14-7-9-15(23-2)10-8-14/h3-10,16H,11H2,1-2H3,(H4,19,20,21,22)/t16-/m0/s1
InChIKeyDIJASMSJMOCVBQ-INIZCTEOSA-N
XLogP2.13
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.13
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

2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
CID 90028115
N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 90028122
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
2,3-bis(4-methylphenyl)propanehydrazide
CID 70580652
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
CID 86650847
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
methyl (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-2-(4-methylphenyl)acetate
CID 95783989
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
3-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82140730

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide (CID 73053013) is (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide is COc1ccc([C@H](Cc2ccc(C)cc2)C(=O)N=C(N)N)cc1.
What is the InChIKey of (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide?
The InChIKey is DIJASMSJMOCVBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-3-5-13(6-4-12)11-16(17(22)21-18(19)20)14-7-9-15(23-2)10-8-14/h3-10,16H,11H2,1-2H3,(H4,19,20,21,22)/t16-/m0/s1.
What are the key properties of (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide?
(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide has a molecular weight of 311.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 73053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).