1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea

C17H35N3O3 — CID 167141308

IUPAC1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea
SMILESCNC(CCCCNC(=O)N(C)COC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C17H35N3O3/c1-13(2)15(21)14(18-6)10-8-9-11-19-16(22)20(7)12-23-17(3,4)5/h13-14,18H,8-12H2,1-7H3,(H,19,22)
InChIKeyNLIHHSWLSHFCEO-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.38
Rot. Bonds10

About 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea

1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea (PubChem CID 167141308) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea
PubChem CID167141308
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Name1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea
SMILESCNC(CCCCNC(=O)N(C)COC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C17H35N3O3/c1-13(2)15(21)14(18-6)10-8-9-11-19-16(22)20(7)12-23-17(3,4)5/h13-14,18H,8-12H2,1-7H3,(H,19,22)
InChIKeyNLIHHSWLSHFCEO-UHFFFAOYSA-N
XLogP2.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
CID 163648641
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
2,2-dimethyl-N-[5-(methylamino)-6-oxoheptyl]propanamide;methane
CID 159495091
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)-N'-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]pentanediamide;ethane
CID 171843511
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea?
The IUPAC name of 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea (CID 167141308) is 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea.
What is the SMILES notation for 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea?
The canonical SMILES for 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea is CNC(CCCCNC(=O)N(C)COC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea?
The InChIKey is NLIHHSWLSHFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-13(2)15(21)14(18-6)10-8-9-11-19-16(22)20(7)12-23-17(3,4)5/h13-14,18H,8-12H2,1-7H3,(H,19,22).
What are the key properties of 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea?
1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea has a molecular weight of 329.49 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[7-methyl-5-(methylamino)-6-oxooctyl]-1-[(2-methylpropan-2-yl)oxymethyl]urea is sourced from PubChem (CID 167141308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).