1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H25N5O — CID 137161594

IUPAC1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(N)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H25N5O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13,22H2,1-2H3,(H2,23,25)
InChIKeyKGFQXABTTIKULC-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.65
Rot. Bonds4

About 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161594) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161594
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(N)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H25N5O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13,22H2,1-2H3,(H2,23,25)
InChIKeyKGFQXABTTIKULC-UHFFFAOYSA-N
XLogP2.65
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,6-diamino-4,5-dihydropyrimidin-5-yl)methyl]phenyl]acetamide
CID 44344984
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide
CID 134142095
Aniline, 4,4'-(3-acetamidopropylidene)di-
CID 28680
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride
CID 71525143
4-amino-N-[4-[(4-guanidinophenyl)methyl]phenyl]butanamide
CID 71561928
4-amino-N-[4-[2-(4-guanidinophenyl)ethyl]phenyl]butanamide
CID 71561930
Urea, N-[bis[4-(dimethylamino)phenyl]methylene]-N'-butyl-
CID 118741
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide
CID 5474461
2-(2-{[1-(3'-fluoro-4-biphenylyl)-4-piperidinyl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone
CID 135879896
4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-6-(hexylamino)-1-methyl-pyrimidin-2-one
CID 136354443
6-(allylamino)-4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-1-methyl-pyrimidin-2-one
CID 136354444

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161594) is 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3ccc(N)cc3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is KGFQXABTTIKULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13,22H2,1-2H3,(H2,23,25).
What are the key properties of 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 363.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-(4-aminophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).