N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H34N6 — CID 139398359

About N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide

N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398359) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 139398359
• Molecular Formula: C21H34N6
• Molecular Weight: 370.55 g/mol
• Exact Mass: 370.28
• IUPAC Name: N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: CN/C(=C\CN)C1C=CC(/N=C(\N)C2=C(NCC3CC3)CCN(C)C2)=CC1
• InChI: InChI=1S/C21H34N6/c1-24-19(9-11-22)16-5-7-17(8-6-16)26-21(23)18-14-27(2)12-10-20(18)25-13-15-3-4-15/h5,7-9,15-16,24-25H,3-4,6,10-14,22H2,1-2H3,(H2,23,26)/b19-9-
• InChIKey: VWBMXPSJORFPBU-OCKHKDLRSA-N
• XLogP: 1.45
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.55
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398359) is N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide is CN/C(=C\CN)C1C=CC(/N=C(\N)C2=C(NCC3CC3)CCN(C)C2)=CC1.

What is the InChIKey of N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is VWBMXPSJORFPBU-OCKHKDLRSA-N. The full InChI is InChI=1S/C21H34N6/c1-24-19(9-11-22)16-5-7-17(8-6-16)26-21(23)18-14-27(2)12-10-20(18)25-13-15-3-4-15/h5,7-9,15-16,24-25H,3-4,6,10-14,22H2,1-2H3,(H2,23,26)/b19-9-.

What are the key properties of N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?

N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 370.55 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).