1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H28N6O — CID 137093151

IUPAC1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NC3CC3)CCN(C(C)=O)C2)cc1
InChIInChI=1S/C21H28N6O/c1-14(28)27-10-9-20(25-17-7-8-17)19(13-27)21(23)26-18-5-3-15(4-6-18)16(11-22)12-24-2/h3-6,11-12,17,25H,7-10,13,22H2,1-2H3,(H2,23,26)/b16-11+,24-12+
InChIKeyPVPCBYSCYJBOFH-YYCSZOSISA-N
MW380.50 g/mol
LogP1.93
Rot. Bonds6

About 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093151) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093151
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NC3CC3)CCN(C(C)=O)C2)cc1
InChIInChI=1S/C21H28N6O/c1-14(28)27-10-9-20(25-17-7-8-17)19(13-27)21(23)26-18-5-3-15(4-6-18)16(11-22)12-24-2/h3-6,11-12,17,25H,7-10,13,22H2,1-2H3,(H2,23,26)/b16-11+,24-12+
InChIKeyPVPCBYSCYJBOFH-YYCSZOSISA-N
XLogP1.93
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

US9763922, Example 24
CID 121373497
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-acetyl-4-amino-N'-[2-fluoro-4-(2-iminoethanimidoyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373747
1-acetyl-N'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432430
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093153
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(2-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093157
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093151) is 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NC3CC3)CCN(C(C)=O)C2)cc1.
What is the InChIKey of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is PVPCBYSCYJBOFH-YYCSZOSISA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(28)27-10-9-20(25-17-7-8-17)19(13-27)21(23)26-18-5-3-15(4-6-18)16(11-22)12-24-2/h3-6,11-12,17,25H,7-10,13,22H2,1-2H3,(H2,23,26)/b16-11+,24-12+.
What are the key properties of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 380.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(cyclopropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).