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

C27H36N4O2 — CID 137161608

About 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

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 (PubChem CID 137161608) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137161608
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 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
• SMILES: CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(C3=CC(C(C)(C)O)=CCC3)cc2)C1
• InChI: InChI=1S/C27H36N4O2/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/h6,9-12,15,19,29,33H,4-5,7-8,13-14,16-17H2,1-3H3,(H2,28,30)
• InChIKey: YZQWNIYVSSKKLR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(C3=CC(C(C)(C)O)=CCC3)cc2)C1.

What is the InChIKey of 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?

The InChIKey is YZQWNIYVSSKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/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/h6,9-12,15,19,29,33H,4-5,7-8,13-14,16-17H2,1-3H3,(H2,28,30).

What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?

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 has a molecular weight of 448.61 g/mol, XLogP of 4.06, 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)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).