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

C25H30N4O2 — CID 137161586

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)C1
InChIInChI=1S/C25H30N4O2/c1-17(31)29-12-11-24(27-14-18-5-6-18)23(15-29)25(26)28-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,27,30H,5-6,11-12,14-16H2,1H3,(H2,26,28)
InChIKeyOKLPYVZEDCMQEH-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.34
Rot. Bonds7

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

1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161586) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161586
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)C1
InChIInChI=1S/C25H30N4O2/c1-17(31)29-12-11-24(27-14-18-5-6-18)23(15-29)25(26)28-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,27,30H,5-6,11-12,14-16H2,1H3,(H2,26,28)
InChIKeyOKLPYVZEDCMQEH-UHFFFAOYSA-N
XLogP3.34
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.34
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

1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137035256
4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide
CID 137035267
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093152
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093156
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093159
1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161585
1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161591
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161608
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161610
1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161651
1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161652
N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398484

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161586) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is OKLPYVZEDCMQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17(31)29-12-11-24(27-14-18-5-6-18)23(15-29)25(26)28-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,27,30H,5-6,11-12,14-16H2,1H3,(H2,26,28).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 418.54 g/mol, XLogP of 3.34, 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'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).