1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C21H32N2O4 — CID 119622600

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O4/c1-25-18-12-16(13-19(26-2)21(18)27-3)6-7-20(24)23-10-8-17(9-11-23)22-14-15-4-5-15/h12-13,15,17,22H,4-11,14H2,1-3H3
InChIKeyIQVZGRJCMQXAMS-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.64
Rot. Bonds9

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 119622600) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID119622600
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O4/c1-25-18-12-16(13-19(26-2)21(18)27-3)6-7-20(24)23-10-8-17(9-11-23)22-14-15-4-5-15/h12-13,15,17,22H,4-11,14H2,1-3H3
InChIKeyIQVZGRJCMQXAMS-UHFFFAOYSA-N
XLogP2.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
3-(4-bromo-3-methylphenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623061
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882
4-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119624651
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
CID 119622930
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 72696254
N-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2,3-dimethoxyphenyl]acetamide;hydrochloride
CID 119622029
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 119622600) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCC(NCC3CC3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is IQVZGRJCMQXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-25-18-12-16(13-19(26-2)21(18)27-3)6-7-20(24)23-10-8-17(9-11-23)22-14-15-4-5-15/h12-13,15,17,22H,4-11,14H2,1-3H3.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 119622600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).