1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one

C20H29N3O2 — CID 119764304

IUPAC1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(C(=O)CNCC2CC2)CC1
InChIInChI=1S/C20H29N3O2/c24-19(8-4-7-17-5-2-1-3-6-17)22-11-13-23(14-12-22)20(25)16-21-15-18-9-10-18/h1-3,5-6,18,21H,4,7-16H2
InChIKeyKADAUIZOBHYFAJ-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.68
Rot. Bonds8

About 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one

1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 119764304) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID119764304
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(C(=O)CNCC2CC2)CC1
InChIInChI=1S/C20H29N3O2/c24-19(8-4-7-17-5-2-1-3-6-17)22-11-13-23(14-12-22)20(25)16-21-15-18-9-10-18/h1-3,5-6,18,21H,4,7-16H2
InChIKeyKADAUIZOBHYFAJ-UHFFFAOYSA-N
XLogP1.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethylamino)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838013
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
2-(4-phenylbutylamino)-1-pyrrolidin-1-ylethanone
CID 114333519
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
(2S)-2-cyclopentyl-N-(cyclopropylmethyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetamide
CID 93210063

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one (CID 119764304) is 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCN(C(=O)CNCC2CC2)CC1.
What is the InChIKey of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is KADAUIZOBHYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19(8-4-7-17-5-2-1-3-6-17)22-11-13-23(14-12-22)20(25)16-21-15-18-9-10-18/h1-3,5-6,18,21H,4,7-16H2.
What are the key properties of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 343.47 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 119764304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).