N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide

C25H40N4O2 — CID 30725336

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1C
InChIInChI=1S/C25H40N4O2/c1-18-12-19(2)15-29(14-18)25(31)17-28-10-8-27(9-11-28)16-24(30)26-22(5)23-7-6-20(3)21(4)13-23/h6-7,13,18-19,22H,8-12,14-17H2,1-5H3,(H,26,30)/t18-,19+,22-/m0/s1
InChIKeyZXZXWRFHNPOLIX-JQVVWYNYSA-N
MW428.62 g/mol
LogP2.60
Rot. Bonds6

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 30725336) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID30725336
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1C
InChIInChI=1S/C25H40N4O2/c1-18-12-19(2)15-29(14-18)25(31)17-28-10-8-27(9-11-28)16-24(30)26-22(5)23-7-6-20(3)21(4)13-23/h6-7,13,18-19,22H,8-12,14-17H2,1-5H3,(H,26,30)/t18-,19+,22-/m0/s1
InChIKeyZXZXWRFHNPOLIX-JQVVWYNYSA-N
XLogP2.60
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 46445351
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
ethyl 4-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932049
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
CID 100838916
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688549
3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589341
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55865936
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55353735
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704609
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036008
N-[1-[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 33105307

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide (CID 30725336) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide is Cc1ccc([C@H](C)NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is ZXZXWRFHNPOLIX-JQVVWYNYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-18-12-19(2)15-29(14-18)25(31)17-28-10-8-27(9-11-28)16-24(30)26-22(5)23-7-6-20(3)21(4)13-23/h6-7,13,18-19,22H,8-12,14-17H2,1-5H3,(H,26,30)/t18-,19+,22-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 428.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30725336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).