1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea

C20H21N3O3 — CID 119047537

IUPAC1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCC1Oc2ccc(NC(=O)NCc3ccc(C4CC4)cc3)cc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-12-19(24)23-17-10-16(8-9-18(17)26-12)22-20(25)21-11-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-10,12,15H,6-7,11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyFZBKGLAZWTXPQE-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.61
Rot. Bonds4

About 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea

1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 119047537) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID119047537
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCC1Oc2ccc(NC(=O)NCc3ccc(C4CC4)cc3)cc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-12-19(24)23-17-10-16(8-9-18(17)26-12)22-20(25)21-11-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-10,12,15H,6-7,11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyFZBKGLAZWTXPQE-UHFFFAOYSA-N
XLogP3.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 166179469
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563768
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 166182094
1-[(4-cyclopropylphenyl)methyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
CID 119048802
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 119047537) is 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea is CC1Oc2ccc(NC(=O)NCc3ccc(C4CC4)cc3)cc2NC1=O.
What is the InChIKey of 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is FZBKGLAZWTXPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-19(24)23-17-10-16(8-9-18(17)26-12)22-20(25)21-11-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-10,12,15H,6-7,11H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 351.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 119047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).