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

C21H27N5O — CID 137093154

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H27N5O/c1-14(11-22)17-4-3-5-18(10-17)25-21(23)19-13-26(15(2)27)9-8-20(19)24-12-16-6-7-16/h3-5,10-11,16,22,24H,1,6-9,12-13H2,2H3,(H2,23,25)/b22-11+
InChIKeyROYUTBOYLJWMSS-SSDVNMTOSA-N
MW365.48 g/mol
LogP2.84
Rot. Bonds7

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

1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093154) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093154
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H27N5O/c1-14(11-22)17-4-3-5-18(10-17)25-21(23)19-13-26(15(2)27)9-8-20(19)24-12-16-6-7-16/h3-5,10-11,16,22,24H,1,6-9,12-13H2,2H3,(H2,23,25)/b22-11+
InChIKeyROYUTBOYLJWMSS-SSDVNMTOSA-N
XLogP2.84
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093154) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is [H]/N=C/C(=C)c1cccc(/N=C(\N)C2=C(NCC3CC3)CCN(C(C)=O)C2)c1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is ROYUTBOYLJWMSS-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14(11-22)17-4-3-5-18(10-17)25-21(23)19-13-26(15(2)27)9-8-20(19)24-12-16-6-7-16/h3-5,10-11,16,22,24H,1,6-9,12-13H2,2H3,(H2,23,25)/b22-11+.
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 365.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-iminoprop-1-en-2-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).