1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C19H24N4O — CID 154762891

IUPAC1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(-n3ccnc3)cc2)C1CN
InChIInChI=1S/C19H24N4O/c1-15-3-2-11-23(18(15)13-20)19(24)9-6-16-4-7-17(8-5-16)22-12-10-21-14-22/h4-10,12,14-15,18H,2-3,11,13,20H2,1H3
InChIKeyDBTAKGQLCQBMBU-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 154762891) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID154762891
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(-n3ccnc3)cc2)C1CN
InChIInChI=1S/C19H24N4O/c1-15-3-2-11-23(18(15)13-20)19(24)9-6-16-4-7-17(8-5-16)22-12-10-21-14-22/h4-10,12,14-15,18H,2-3,11,13,20H2,1H3
InChIKeyDBTAKGQLCQBMBU-UHFFFAOYSA-N
XLogP2.47
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 154762891) is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is CC1CCCN(C(=O)C=Cc2ccc(-n3ccnc3)cc2)C1CN.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is DBTAKGQLCQBMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-15-3-2-11-23(18(15)13-20)19(24)9-6-16-4-7-17(8-5-16)22-12-10-21-14-22/h4-10,12,14-15,18H,2-3,11,13,20H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 324.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 154762891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).