[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone

C21H27N3O — CID 19911322

IUPAC[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone
SMILESCN1CCN(CCCc2c(N)cccc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)12-6-10-18-19(9-5-11-20(18)22)21(25)17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16,22H2,1H3
InChIKeyQYHRDYQSFFVENI-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.68
Rot. Bonds6

About [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone

[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone (PubChem CID 19911322) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone
PubChem CID19911322
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone
SMILESCN1CCN(CCCc2c(N)cccc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)12-6-10-18-19(9-5-11-20(18)22)21(25)17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16,22H2,1H3
InChIKeyQYHRDYQSFFVENI-UHFFFAOYSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
(2-aminophenyl)-phenylmethanone
CID 158207972
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
(2-aminophenyl)-phenylmethanone;diphenylmethanone
CID 90112643
(2-chlorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724584
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
CID 84698678
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone?
The IUPAC name of [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone (CID 19911322) is [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone is CN1CCN(CCCc2c(N)cccc2C(=O)c2ccccc2)CC1.
What is the InChIKey of [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone?
The InChIKey is QYHRDYQSFFVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)12-6-10-18-19(9-5-11-20(18)22)21(25)17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16,22H2,1H3.
What are the key properties of [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone?
[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone has a molecular weight of 337.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone is sourced from PubChem (CID 19911322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).