1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea

C10H22N2O2 — CID 97014465

IUPAC1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
SMILESCONC(=O)N[C@@H](C)CCCC(C)C
InChIInChI=1S/C10H22N2O2/c1-8(2)6-5-7-9(3)11-10(13)12-14-4/h8-9H,5-7H2,1-4H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyKKZILNMEANYMGF-VIFPVBQESA-N
MW202.30 g/mol
LogP2.06
Rot. Bonds6

About 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea

1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea (PubChem CID 97014465) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea.

Molecular Properties

Compound Name1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
PubChem CID97014465
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Name1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
SMILESCONC(=O)N[C@@H](C)CCCC(C)C
InChIInChI=1S/C10H22N2O2/c1-8(2)6-5-7-9(3)11-10(13)12-14-4/h8-9H,5-7H2,1-4H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyKKZILNMEANYMGF-VIFPVBQESA-N
XLogP2.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2R)-6-methylheptan-2-yl]urea
CID 94702761
ethyl N-(6-methylheptan-2-yl)carbamate
CID 60652004
2-amino-N-(6-methylheptan-2-yl)acetamide
CID 60718868
3-amino-2-methoxy-N-(6-methylheptan-2-yl)propanamide
CID 106112569
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
N-methoxy-7-methyloctanamide
CID 174552254
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
2-[2-(6-methylheptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61470498
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
(2S)-2-chloro-N-[(2S)-6-methylheptan-2-yl]propanamide
CID 92660565

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea?
The IUPAC name of 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea (CID 97014465) is 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea.
What is the SMILES notation for 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea?
The canonical SMILES for 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea is CONC(=O)N[C@@H](C)CCCC(C)C.
What is the InChIKey of 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea?
The InChIKey is KKZILNMEANYMGF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N2O2/c1-8(2)6-5-7-9(3)11-10(13)12-14-4/h8-9H,5-7H2,1-4H3,(H2,11,12,13)/t9-/m0/s1.
What are the key properties of 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea?
1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea has a molecular weight of 202.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea is sourced from PubChem (CID 97014465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).