[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

C18H29N3O2 — CID 54852636

IUPAC[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(CCCN)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-15(2)14-23-17-6-3-5-16(13-17)18(22)21-11-9-20(10-12-21)8-4-7-19/h3,5-6,13,15H,4,7-12,14,19H2,1-2H3
InChIKeyMUYHZRHTIQKBIT-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.83
Rot. Bonds7

About [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (PubChem CID 54852636) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
PubChem CID54852636
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(CCCN)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-15(2)14-23-17-6-3-5-16(13-17)18(22)21-11-9-20(10-12-21)8-4-7-19/h3,5-6,13,15H,4,7-12,14,19H2,1-2H3
InChIKeyMUYHZRHTIQKBIT-UHFFFAOYSA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
4-[3-(2-methylpropoxy)benzoyl]piperazin-2-one
CID 60645920
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (CID 54852636) is [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is CC(C)COc1cccc(C(=O)N2CCN(CCCN)CC2)c1.
What is the InChIKey of [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The InChIKey is MUYHZRHTIQKBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(2)14-23-17-6-3-5-16(13-17)18(22)21-11-9-20(10-12-21)8-4-7-19/h3,5-6,13,15H,4,7-12,14,19H2,1-2H3.
What are the key properties of [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone has a molecular weight of 319.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 54852636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).