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

C27H34N4O2 — CID 137035256

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)C1
InChIInChI=1S/C27H34N4O2/c1-18(32)31-14-13-25(29-16-19-7-8-19)24(17-31)26(28)30-23-11-9-20(10-12-23)21-5-4-6-22(15-21)27(2,3)33/h4-6,9-12,15,19,29,33H,7-8,13-14,16-17H2,1-3H3,(H2,28,30)
InChIKeyVHPMGWLEDHMDQG-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.08
Rot. Bonds7

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

1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137035256) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137035256
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)C1
InChIInChI=1S/C27H34N4O2/c1-18(32)31-14-13-25(29-16-19-7-8-19)24(17-31)26(28)30-23-11-9-20(10-12-23)21-5-4-6-22(15-21)27(2,3)33/h4-6,9-12,15,19,29,33H,7-8,13-14,16-17H2,1-3H3,(H2,28,30)
InChIKeyVHPMGWLEDHMDQG-UHFFFAOYSA-N
XLogP4.08
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.08
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

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-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161586
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-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137035256) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is VHPMGWLEDHMDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(32)31-14-13-25(29-16-19-7-8-19)24(17-31)26(28)30-23-11-9-20(10-12-23)21-5-4-6-22(15-21)27(2,3)33/h4-6,9-12,15,19,29,33H,7-8,13-14,16-17H2,1-3H3,(H2,28,30).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 446.60 g/mol, XLogP of 4.08, 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-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).