[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

C21H30N2O3 — CID 119624177

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O3/c1-4-5-16-12-17(13-19(25-2)20(16)26-3)21(24)23-10-8-18(9-11-23)22-14-15-6-7-15/h4,12-13,15,18,22H,1,5-11,14H2,2-3H3
InChIKeyMCTXVEXAWFJQSQ-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.04
Rot. Bonds8

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (PubChem CID 119624177) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
PubChem CID119624177
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O3/c1-4-5-16-12-17(13-19(25-2)20(16)26-3)21(24)23-10-8-18(9-11-23)22-14-15-6-7-15/h4,12-13,15,18,22H,1,5-11,14H2,2-3H3
InChIKeyMCTXVEXAWFJQSQ-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
N-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2,3-dimethoxyphenyl]acetamide;hydrochloride
CID 119622029
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 112836488
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 71927979
N-(4-hydroxycyclohexyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 86911892

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (CID 119624177) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The InChIKey is MCTXVEXAWFJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-5-16-12-17(13-19(25-2)20(16)26-3)21(24)23-10-8-18(9-11-23)22-14-15-6-7-15/h4,12-13,15,18,22H,1,5-11,14H2,2-3H3.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone has a molecular weight of 358.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is sourced from PubChem (CID 119624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).