N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide

C17H22ClN3O3 — CID 75393749

IUPACN-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)Nc2ccc(OCCOC)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-3-6-20-7-9-21(10-8-20)17(22)19-14-4-5-16(15(18)13-14)24-12-11-23-2/h1,4-5,13H,6-12H2,2H3,(H,19,22)
InChIKeyDQTQBTYFWZBOSA-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.15
Rot. Bonds6

About N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide

N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 75393749) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide
PubChem CID75393749
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)Nc2ccc(OCCOC)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-3-6-20-7-9-21(10-8-20)17(22)19-14-4-5-16(15(18)13-14)24-12-11-23-2/h1,4-5,13H,6-12H2,2H3,(H,19,22)
InChIKeyDQTQBTYFWZBOSA-UHFFFAOYSA-N
XLogP2.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 60554267
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
N-(3-chloro-4-methoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103998
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
methyl 2-[4-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]acetate
CID 99795763
4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133689
N-(3-chloro-4-propoxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111424834
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
N-(3-chloro-4-propoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286490
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47067788
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide (CID 75393749) is N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide is C#CCN1CCN(C(=O)Nc2ccc(OCCOC)c(Cl)c2)CC1.
What is the InChIKey of N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The InChIKey is DQTQBTYFWZBOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-3-6-20-7-9-21(10-8-20)17(22)19-14-4-5-16(15(18)13-14)24-12-11-23-2/h1,4-5,13H,6-12H2,2H3,(H,19,22).
What are the key properties of N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide?
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 75393749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).