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

C21H28N6O — CID 137093277

IUPAC1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H28N6O/c1-14(28)27-8-7-20(25-12-15-5-6-15)19(13-27)21(24)26-18-4-2-3-16(9-18)17(10-22)11-23/h2-4,9-11,15,22,25H,5-8,12-13,23H2,1H3,(H2,24,26)/b17-11+,22-10+
InChIKeyKZWLQZOJCQTJMY-SRGNZAHQSA-N
MW380.50 g/mol
LogP2.13
Rot. Bonds7

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

1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093277) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093277
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H28N6O/c1-14(28)27-8-7-20(25-12-15-5-6-15)19(13-27)21(24)26-18-4-2-3-16(9-18)17(10-22)11-23/h2-4,9-11,15,22,25H,5-8,12-13,23H2,1H3,(H2,24,26)/b17-11+,22-10+
InChIKeyKZWLQZOJCQTJMY-SRGNZAHQSA-N
XLogP2.13
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
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

N-[4-(3-methylphenyl)imino-1,4a-dihydrocyclopenta[d]pyrimidin-5-yl]prop-2-enamide
CID 136036219
N-[4-(3-methylphenyl)imino-1,4a-dihydropyrrolo[3,4-d]pyrimidin-5-yl]prop-2-enamide
CID 136036223
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-[1-(3-Amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one
CID 118355565
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-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432427
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137035265
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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093277) is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is [H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1.
What is the InChIKey of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is KZWLQZOJCQTJMY-SRGNZAHQSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(28)27-8-7-20(25-12-15-5-6-15)19(13-27)21(24)26-18-4-2-3-16(9-18)17(10-22)11-23/h2-4,9-11,15,22,25H,5-8,12-13,23H2,1H3,(H2,24,26)/b17-11+,22-10+.
What are the key properties of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 380.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).