1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

C19H28N4O2 — CID 56787666

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)NCC2CN(C)CCN2C)cc1
InChIInChI=1S/C19H28N4O2/c1-4-13-25-18-7-5-16(6-8-18)9-10-20-19(24)21-14-17-15-22(2)11-12-23(17)3/h1,5-8,17H,9-15H2,2-3H3,(H2,20,21,24)
InChIKeySCOPCXGWHASETQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.79
Rot. Bonds7

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (PubChem CID 56787666) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
PubChem CID56787666
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)NCC2CN(C)CCN2C)cc1
InChIInChI=1S/C19H28N4O2/c1-4-13-25-18-7-5-16(6-8-18)9-10-20-19(24)21-14-17-15-22(2)11-12-23(17)3/h1,5-8,17H,9-15H2,2-3H3,(H2,20,21,24)
InChIKeySCOPCXGWHASETQ-UHFFFAOYSA-N
XLogP0.79
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
CID 63886501
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
3-cyclopentyl-2-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 86950147
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(4-propylphenyl)benzamide
CID 121499620
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 96516446
1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86876809
5-(2-fluorophenyl)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]furan-2-carboxamide
CID 47083758
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide
CID 86875433
2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
CID 86945247

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (CID 56787666) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is C#CCOc1ccc(CCNC(=O)NCC2CN(C)CCN2C)cc1.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The InChIKey is SCOPCXGWHASETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-4-13-25-18-7-5-16(6-8-18)9-10-20-19(24)21-14-17-15-22(2)11-12-23(17)3/h1,5-8,17H,9-15H2,2-3H3,(H2,20,21,24).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea has a molecular weight of 344.46 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is sourced from PubChem (CID 56787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).