2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C19H27N3O — CID 58486500

IUPAC2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2CC2c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C19H27N3O/c1-21-8-10-22(11-9-21)19(23)13-20-18-12-17(18)16-6-4-15(5-7-16)14-2-3-14/h4-7,14,17-18,20H,2-3,8-13H2,1H3/t17?,18-/m0/s1
InChIKeyKEJFJWNFPOBVPT-ZVAWYAOSSA-N
MW313.45 g/mol
LogP1.78
Rot. Bonds5

About 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 58486500) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID58486500
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2CC2c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C19H27N3O/c1-21-8-10-22(11-9-21)19(23)13-20-18-12-17(18)16-6-4-15(5-7-16)14-2-3-14/h4-7,14,17-18,20H,2-3,8-13H2,1H3/t17?,18-/m0/s1
InChIKeyKEJFJWNFPOBVPT-ZVAWYAOSSA-N
XLogP1.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenoxyphenyl)cyclopropyl]amino]ethanone
CID 154002845
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654157
1-(4-methylpiperazin-1-yl)-2-[[2-(4-pyridin-3-ylphenyl)cyclopropyl]amino]ethanone
CID 67368844
1-(4-methylpiperazin-1-yl)-2-[[2-[4-(2-phenylethoxy)phenyl]cyclopropyl]amino]ethanone
CID 66978908
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 67378740
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370211

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 58486500) is 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@H]2CC2c2ccc(C3CC3)cc2)CC1.
What is the InChIKey of 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KEJFJWNFPOBVPT-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H27N3O/c1-21-8-10-22(11-9-21)19(23)13-20-18-12-17(18)16-6-4-15(5-7-16)14-2-3-14/h4-7,14,17-18,20H,2-3,8-13H2,1H3/t17?,18-/m0/s1.
What are the key properties of 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 313.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).