N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide

C19H27N3O2 — CID 84592127

IUPACN-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCc2ccc(COC(C)C)cc2)CC1
InChIInChI=1S/C19H27N3O2/c1-4-9-21-10-12-22(13-11-21)19(23)20-14-17-5-7-18(8-6-17)15-24-16(2)3/h1,5-8,16H,9-15H2,2-3H3,(H,20,23)
InChIKeyAFJGJZXLZWSZKN-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.07
Rot. Bonds6

About N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide

N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 84592127) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
PubChem CID84592127
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCc2ccc(COC(C)C)cc2)CC1
InChIInChI=1S/C19H27N3O2/c1-4-9-21-10-12-22(13-11-21)19(23)20-14-17-5-7-18(8-6-17)15-24-16(2)3/h1,5-8,16H,9-15H2,2-3H3,(H,20,23)
InChIKeyAFJGJZXLZWSZKN-UHFFFAOYSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 86879198
4-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 71783478
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480
2-[3-(methylamino)piperidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119920092
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 41200103
azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 60646026
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 87036659

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide (CID 84592127) is N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide is C#CCN1CCN(C(=O)NCc2ccc(COC(C)C)cc2)CC1.
What is the InChIKey of N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The InChIKey is AFJGJZXLZWSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-9-21-10-12-22(13-11-21)19(23)20-14-17-5-7-18(8-6-17)15-24-16(2)3/h1,5-8,16H,9-15H2,2-3H3,(H,20,23).
What are the key properties of N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 84592127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).