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

C26H32N4O2 — CID 137093156

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(C(C)O)c3)c2)C1
InChIInChI=1S/C26H32N4O2/c1-17(31)20-5-3-6-21(13-20)22-7-4-8-23(14-22)29-26(27)24-16-30(18(2)32)12-11-25(24)28-15-19-9-10-19/h3-8,13-14,17,19,28,31H,9-12,15-16H2,1-2H3,(H2,27,29)
InChIKeyWPDPRUHRXGRNIL-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.90
Rot. Bonds7

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

1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093156) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093156
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(C(C)O)c3)c2)C1
InChIInChI=1S/C26H32N4O2/c1-17(31)20-5-3-6-21(13-20)22-7-4-8-23(14-22)29-26(27)24-16-30(18(2)32)12-11-25(24)28-15-19-9-10-19/h3-8,13-14,17,19,28,31H,9-12,15-16H2,1-2H3,(H2,27,29)
InChIKeyWPDPRUHRXGRNIL-UHFFFAOYSA-N
XLogP3.90
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093156) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(C(C)O)c3)c2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is WPDPRUHRXGRNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(31)20-5-3-6-21(13-20)22-7-4-8-23(14-22)29-26(27)24-16-30(18(2)32)12-11-25(24)28-15-19-9-10-19/h3-8,13-14,17,19,28,31H,9-12,15-16H2,1-2H3,(H2,27,29).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 432.57 g/mol, XLogP of 3.90, 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-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).