1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea

C17H26N2O4 — CID 129402063

IUPAC1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea
SMILESCC[C@H](C)Oc1ccc(NC(=O)NCC2(C)OCCCO2)cc1
InChIInChI=1S/C17H26N2O4/c1-4-13(2)23-15-8-6-14(7-9-15)19-16(20)18-12-17(3)21-10-5-11-22-17/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyVARPHTAQJCKGRF-ZDUSSCGKSA-N
MW322.40 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea

1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea (PubChem CID 129402063) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea
PubChem CID129402063
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea
SMILESCC[C@H](C)Oc1ccc(NC(=O)NCC2(C)OCCCO2)cc1
InChIInChI=1S/C17H26N2O4/c1-4-13(2)23-15-8-6-14(7-9-15)19-16(20)18-12-17(3)21-10-5-11-22-17/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyVARPHTAQJCKGRF-ZDUSSCGKSA-N
XLogP3.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea with MolForge

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Related Compounds

N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
N-(4-butan-2-yloxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 133245841
1-amino-N-(4-butan-2-yloxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119298195
1-(4-butan-2-yloxyphenyl)-3-(2-hydroxypentyl)urea
CID 111474234
3-[(4-butan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077710
N-[4-[(2R)-butan-2-yl]oxyphenyl]-1-ethoxycyclopentane-1-carboxamide
CID 100729496
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)propanamide
CID 119298172
N-(4-butan-2-yloxyphenyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120624362
1-[4-(difluoromethoxy)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118764369
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439
2-anilino-N-(4-butan-2-yloxyphenyl)acetamide
CID 54810187

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea (CID 129402063) is 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea is CC[C@H](C)Oc1ccc(NC(=O)NCC2(C)OCCCO2)cc1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea?
The InChIKey is VARPHTAQJCKGRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-13(2)23-15-8-6-14(7-9-15)19-16(20)18-12-17(3)21-10-5-11-22-17/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea?
1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea has a molecular weight of 322.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]oxyphenyl]-3-[(2-methyl-1,3-dioxan-2-yl)methyl]urea is sourced from PubChem (CID 129402063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).