1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

C13H24N2O3 — CID 164636917

IUPAC1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
SMILESO=C(NCC1CCCCCC1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H24N2O3/c16-12-9-18-8-11(12)15-13(17)14-7-10-5-3-1-2-4-6-10/h10-12,16H,1-9H2,(H2,14,15,17)/t11-,12-/m0/s1
InChIKeyMKYNKJAPSXBDEA-RYUDHWBXSA-N
MW256.35 g/mol
LogP1.02
Rot. Bonds3

About 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea (PubChem CID 164636917) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
PubChem CID164636917
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
SMILESO=C(NCC1CCCCCC1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H24N2O3/c16-12-9-18-8-11(12)15-13(17)14-7-10-5-3-1-2-4-6-10/h10-12,16H,1-9H2,(H2,14,15,17)/t11-,12-/m0/s1
InChIKeyMKYNKJAPSXBDEA-RYUDHWBXSA-N
XLogP1.02
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
1-(cyclooctylmethyl)-3-cyclopropylurea
CID 87025156
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
CID 128677874
1-(cyclopentylmethyl)-3-(2-methylcyclohexyl)urea
CID 108902589
1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
CID 108902801
2-hydroxy-N-(4-hydroxyoxolan-3-yl)acetamide
CID 130676245
2-[(4-methylcyclohexyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816374
1-(oxan-3-ylmethyl)-3-(oxolan-3-yl)urea
CID 115758905
N-[(3R,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 124600665
N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 55300518
N-(4-hydroxyoxolan-3-yl)propanamide
CID 130659329

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea?
The IUPAC name of 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea (CID 164636917) is 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea.
What is the SMILES notation for 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea?
The canonical SMILES for 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea is O=C(NCC1CCCCCC1)N[C@H]1COC[C@@H]1O.
What is the InChIKey of 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea?
The InChIKey is MKYNKJAPSXBDEA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24N2O3/c16-12-9-18-8-11(12)15-13(17)14-7-10-5-3-1-2-4-6-10/h10-12,16H,1-9H2,(H2,14,15,17)/t11-,12-/m0/s1.
What are the key properties of 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea?
1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea has a molecular weight of 256.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea is sourced from PubChem (CID 164636917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).