[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone

C18H29N3O3 — CID 126433817

IUPAC[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](N(C)C)C2)c1OCCCN
InChIInChI=1S/C18H29N3O3/c1-20(2)14-7-5-11-21(13-14)18(22)15-8-4-9-16(23-3)17(15)24-12-6-10-19/h4,8-9,14H,5-7,10-13,19H2,1-3H3/t14-/m0/s1
InChIKeyNWDWNRQODBBHPW-AWEZNQCLSA-N
MW335.45 g/mol
LogP1.59
Rot. Bonds7

About [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 126433817) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
PubChem CID126433817
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](N(C)C)C2)c1OCCCN
InChIInChI=1S/C18H29N3O3/c1-20(2)14-7-5-11-21(13-14)18(22)15-8-4-9-16(23-3)17(15)24-12-6-10-19/h4,8-9,14H,5-7,10-13,19H2,1-3H3/t14-/m0/s1
InChIKeyNWDWNRQODBBHPW-AWEZNQCLSA-N
XLogP1.59
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63615933
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
CID 118770092
(2,3-dihydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 114344485
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179048
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
(3-amino-2-chlorophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 112576020
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 70705758
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
N-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methanesulfonamide
CID 51079432

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone (CID 126433817) is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@H](N(C)C)C2)c1OCCCN.
What is the InChIKey of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is NWDWNRQODBBHPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-20(2)14-7-5-11-21(13-14)18(22)15-8-4-9-16(23-3)17(15)24-12-6-10-19/h4,8-9,14H,5-7,10-13,19H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone?
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 335.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 126433817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).