1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea

C12H26N2O2 — CID 95637618

IUPAC1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea
SMILESCCCN(C)C(=O)N[C@@H](C)COCC(C)C
InChIInChI=1S/C12H26N2O2/c1-6-7-14(5)12(15)13-11(4)9-16-8-10(2)3/h10-11H,6-9H2,1-5H3,(H,13,15)/t11-/m0/s1
InChIKeyOKQLNUPRSBZSRG-NSHDSACASA-N
MW230.35 g/mol
LogP2.10
Rot. Bonds7

About 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea

1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea (PubChem CID 95637618) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea
PubChem CID95637618
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea
SMILESCCCN(C)C(=O)N[C@@H](C)COCC(C)C
InChIInChI=1S/C12H26N2O2/c1-6-7-14(5)12(15)13-11(4)9-16-8-10(2)3/h10-11H,6-9H2,1-5H3,(H,13,15)/t11-/m0/s1
InChIKeyOKQLNUPRSBZSRG-NSHDSACASA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-[(2R)-1-(2-methylpropoxy)propan-2-yl]urea
CID 97028932
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
(2R)-2-methoxy-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]propanamide
CID 97016019
3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide
CID 97016025
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
3-[5-(diethylamino)pentan-2-yl]-1-ethyl-1-methylurea
CID 116653954
CID 163952234
CID 163952234
1-ethyl-3-[1-[2-(ethylcarbamoylamino)propoxy]propan-2-yl]urea
CID 158499294
3-butan-2-yl-1,1-dipropylurea
CID 17217773
1-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-1-methylurea
CID 79159397

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea?
The IUPAC name of 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea (CID 95637618) is 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea.
What is the SMILES notation for 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea?
The canonical SMILES for 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea is CCCN(C)C(=O)N[C@@H](C)COCC(C)C.
What is the InChIKey of 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea?
The InChIKey is OKQLNUPRSBZSRG-NSHDSACASA-N. The full InChI is InChI=1S/C12H26N2O2/c1-6-7-14(5)12(15)13-11(4)9-16-8-10(2)3/h10-11H,6-9H2,1-5H3,(H,13,15)/t11-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea?
1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea has a molecular weight of 230.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea is sourced from PubChem (CID 95637618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).