N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline

C24H26N4O3 — CID 143026739

IUPACN-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)cc2)cc1OC.N#Cc1ccc(N)c(NC=O)c1
InChIInChI=1S/C16H19NO2.C8H7N3O/c1-12-4-6-13(7-5-12)11-17-14-8-9-15(18-2)16(10-14)19-3;9-4-6-1-2-7(10)8(3-6)11-5-12/h4-10,17H,11H2,1-3H3;1-3,5H,10H2,(H,11,12)
InChIKeyCCSWUMMKPBHLMY-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.33
Rot. Bonds7

About N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline

N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline (PubChem CID 143026739) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline
PubChem CID143026739
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)cc2)cc1OC.N#Cc1ccc(N)c(NC=O)c1
InChIInChI=1S/C16H19NO2.C8H7N3O/c1-12-4-6-13(7-5-12)11-17-14-8-9-15(18-2)16(10-14)19-3;9-4-6-1-2-7(10)8(3-6)11-5-12/h4-10,17H,11H2,1-3H3;1-3,5H,10H2,(H,11,12)
InChIKeyCCSWUMMKPBHLMY-UHFFFAOYSA-N
XLogP4.33
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
4-N-[(4-bromophenyl)methyl]-2-methoxybenzene-1,4-diamine
CID 55232940
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
CID 63676679
3-[(4-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735345
N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 66893261
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62308863

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline (CID 143026739) is N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline is COc1ccc(NCc2ccc(C)cc2)cc1OC.N#Cc1ccc(N)c(NC=O)c1.
What is the InChIKey of N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is CCSWUMMKPBHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C8H7N3O/c1-12-4-6-13(7-5-12)11-17-14-8-9-15(18-2)16(10-14)19-3;9-4-6-1-2-7(10)8(3-6)11-5-12/h4-10,17H,11H2,1-3H3;1-3,5H,10H2,(H,11,12).
What are the key properties of N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline?
N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 418.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 143026739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).