1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

C21H24F2N4O4 — CID 38289897

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCOc1cc(CNC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H24F2N4O4/c1-30-18-10-15(4-7-17(18)31-20(22)23)12-26-21(29)25-11-14-2-5-16(6-3-14)27-9-8-24-19(28)13-27/h2-7,10,20H,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyKHPMPRMYFLBKQE-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.23
Rot. Bonds8

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (PubChem CID 38289897) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
PubChem CID38289897
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCOc1cc(CNC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H24F2N4O4/c1-30-18-10-15(4-7-17(18)31-20(22)23)12-26-21(29)25-11-14-2-5-16(6-3-14)27-9-8-24-19(28)13-27/h2-7,10,20H,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyKHPMPRMYFLBKQE-UHFFFAOYSA-N
XLogP2.23
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111589237
3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46462146
2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 55664257
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 46445553
3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide
CID 55681129
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 46486397
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (CID 38289897) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is COc1cc(CNC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The InChIKey is KHPMPRMYFLBKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-30-18-10-15(4-7-17(18)31-20(22)23)12-26-21(29)25-11-14-2-5-16(6-3-14)27-9-8-24-19(28)13-27/h2-7,10,20H,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea has a molecular weight of 434.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 38289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).