1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H31N5O — CID 139399050

IUPAC1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCc1cccc(/N=C(\N)C2=C(NCC3CCCN(C)C3)CCN(C=O)C2)c1
InChIInChI=1S/C21H31N5O/c1-16-5-3-7-18(11-16)24-21(22)19-14-26(15-27)10-8-20(19)23-12-17-6-4-9-25(2)13-17/h3,5,7,11,15,17,23H,4,6,8-10,12-14H2,1-2H3,(H2,22,24)
InChIKeyMNFAWJKFUUTFAY-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.03
Rot. Bonds6

About 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139399050) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139399050
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCc1cccc(/N=C(\N)C2=C(NCC3CCCN(C)C3)CCN(C=O)C2)c1
InChIInChI=1S/C21H31N5O/c1-16-5-3-7-18(11-16)24-21(22)19-14-26(15-27)10-8-20(19)23-12-17-6-4-9-25(2)13-17/h3,5,7,11,15,17,23H,4,6,8-10,12-14H2,1-2H3,(H2,22,24)
InChIKeyMNFAWJKFUUTFAY-UHFFFAOYSA-N
XLogP2.03
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139399050) is 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is Cc1cccc(/N=C(\N)C2=C(NCC3CCCN(C)C3)CCN(C=O)C2)c1.
What is the InChIKey of 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is MNFAWJKFUUTFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16-5-3-7-18(11-16)24-21(22)19-14-26(15-27)10-8-20(19)23-12-17-6-4-9-25(2)13-17/h3,5,7,11,15,17,23H,4,6,8-10,12-14H2,1-2H3,(H2,22,24).
What are the key properties of 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 369.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139399050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).