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

C20H29N3O2 — CID 126794570

IUPAC1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(N3CCOCC3)cc2)C1CN
InChIInChI=1S/C20H29N3O2/c1-16-3-2-10-23(19(16)15-21)20(24)9-6-17-4-7-18(8-5-17)22-11-13-25-14-12-22/h4-9,16,19H,2-3,10-15,21H2,1H3
InChIKeyNDSZLLJDJKBHTB-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.12
Rot. Bonds4

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

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 126794570) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID126794570
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(N3CCOCC3)cc2)C1CN
InChIInChI=1S/C20H29N3O2/c1-16-3-2-10-23(19(16)15-21)20(24)9-6-17-4-7-18(8-5-17)22-11-13-25-14-12-22/h4-9,16,19H,2-3,10-15,21H2,1H3
InChIKeyNDSZLLJDJKBHTB-UHFFFAOYSA-N
XLogP2.12
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166232592
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 77015416
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 154762891
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166255509
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 122147835
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 126794570) is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is CC1CCCN(C(=O)C=Cc2ccc(N3CCOCC3)cc2)C1CN.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is NDSZLLJDJKBHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-3-2-10-23(19(16)15-21)20(24)9-6-17-4-7-18(8-5-17)22-11-13-25-14-12-22/h4-9,16,19H,2-3,10-15,21H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 343.47 g/mol, XLogP of 2.12, 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-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 126794570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).