N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide

C20H33N3O2 — CID 100838916

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1C
InChIInChI=1S/C20H33N3O2/c1-14-6-7-19(10-15(14)2)18(5)21-20(25)13-22-8-9-23(12-17(4)24)16(3)11-22/h6-7,10,16-18,24H,8-9,11-13H2,1-5H3,(H,21,25)/t16-,17+,18-/m0/s1
InChIKeyBGKVXUXONZNNMO-KSZLIROESA-N
MW347.50 g/mol
LogP1.87
Rot. Bonds6

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide (PubChem CID 100838916) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
PubChem CID100838916
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1C
InChIInChI=1S/C20H33N3O2/c1-14-6-7-19(10-15(14)2)18(5)21-20(25)13-22-8-9-23(12-17(4)24)16(3)11-22/h6-7,10,16-18,24H,8-9,11-13H2,1-5H3,(H,21,25)/t16-,17+,18-/m0/s1
InChIKeyBGKVXUXONZNNMO-KSZLIROESA-N
XLogP1.87
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 46445351
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
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-(4-phenylpiperazin-1-yl)acetamide
CID 8688549
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55865936
ethyl 1-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 51170825
2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 56802208
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704609
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55353735
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036008

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide (CID 100838916) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide is Cc1ccc([C@H](C)NC(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The InChIKey is BGKVXUXONZNNMO-KSZLIROESA-N. The full InChI is InChI=1S/C20H33N3O2/c1-14-6-7-19(10-15(14)2)18(5)21-20(25)13-22-8-9-23(12-17(4)24)16(3)11-22/h6-7,10,16-18,24H,8-9,11-13H2,1-5H3,(H,21,25)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide has a molecular weight of 347.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 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-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 100838916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).