4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

C21H33N3O3 — CID 121495181

IUPAC4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(CC3CC3)C(CCO)C2)cc1C
InChIInChI=1S/C21H33N3O3/c1-16-3-6-20(13-17(16)2)27-12-8-22-21(26)24-10-9-23(14-18-4-5-18)19(15-24)7-11-25/h3,6,13,18-19,25H,4-5,7-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDQMQYYSUEBSNRD-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.17
Rot. Bonds8

About 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide (PubChem CID 121495181) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
PubChem CID121495181
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(CC3CC3)C(CCO)C2)cc1C
InChIInChI=1S/C21H33N3O3/c1-16-3-6-20(13-17(16)2)27-12-8-22-21(26)24-10-9-23(14-18-4-5-18)19(15-24)7-11-25/h3,6,13,18-19,25H,4-5,7-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDQMQYYSUEBSNRD-UHFFFAOYSA-N
XLogP2.17
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 126432194
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 112974123
N-[(3,4-dimethylphenoxy)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108879278
(3R)-4-(cyclopropylmethyl)-N-(4-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 97444820
N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108879128
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
CID 176968102
2-(3,4-dimethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99702462
N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 122571263
[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97192875
N-[2-(3-ethoxyphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112972956
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
ethyl 4-[2-(4-ethylphenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112972060

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide (CID 121495181) is 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide is Cc1ccc(OCCNC(=O)N2CCN(CC3CC3)C(CCO)C2)cc1C.
What is the InChIKey of 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The InChIKey is DQMQYYSUEBSNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-16-3-6-20(13-17(16)2)27-12-8-22-21(26)24-10-9-23(14-18-4-5-18)19(15-24)7-11-25/h3,6,13,18-19,25H,4-5,7-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 121495181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).