1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

C19H30N4O2 — CID 97249594

IUPAC1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H30N4O2/c1-14(20-19(24)21-18-8-13-25-15(18)2)16-4-6-17(7-5-16)23-11-9-22(3)10-12-23/h4-7,14-15,18H,8-13H2,1-3H3,(H2,20,21,24)/t14-,15+,18+/m0/s1
InChIKeyKJVZZCVGGFGIBN-HDMKZQKVSA-N
MW346.47 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (PubChem CID 97249594) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
PubChem CID97249594
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H30N4O2/c1-14(20-19(24)21-18-8-13-25-15(18)2)16-4-6-17(7-5-16)23-11-9-22(3)10-12-23/h4-7,14-15,18H,8-13H2,1-3H3,(H2,20,21,24)/t14-,15+,18+/m0/s1
InChIKeyKJVZZCVGGFGIBN-HDMKZQKVSA-N
XLogP1.98
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100744989
1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
CID 71886613
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
3-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-oxo-1H-imidazole-5-carboxamide
CID 167899177
1-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75462150
1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 71884962
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 91766537
(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 99970531
N'-[1-(4-ethylphenyl)ethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108511024
3-methyl-N-[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 139523360

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (CID 97249594) is 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is C[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The InChIKey is KJVZZCVGGFGIBN-HDMKZQKVSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(20-19(24)21-18-8-13-25-15(18)2)16-4-6-17(7-5-16)23-11-9-22(3)10-12-23/h4-7,14-15,18H,8-13H2,1-3H3,(H2,20,21,24)/t14-,15+,18+/m0/s1.
What are the key properties of 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea has a molecular weight of 346.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 97249594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).