1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea

C21H31N3O3 — CID 72594978

IUPAC1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
SMILESO=C(NNCC1C2CCC(O2)C1CC=CCCCCO)Nc1ccccc1
InChIInChI=1S/C21H31N3O3/c25-14-8-3-1-2-7-11-17-18(20-13-12-19(17)27-20)15-22-24-21(26)23-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,22,25H,1,3,8,11-15H2,(H2,23,24,26)
InChIKeyBLIZOGYXBPBWNT-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.22
Rot. Bonds10

About 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea

1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea (PubChem CID 72594978) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
PubChem CID72594978
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
SMILESO=C(NNCC1C2CCC(O2)C1CC=CCCCCO)Nc1ccccc1
InChIInChI=1S/C21H31N3O3/c25-14-8-3-1-2-7-11-17-18(20-13-12-19(17)27-20)15-22-24-21(26)23-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,22,25H,1,3,8,11-15H2,(H2,23,24,26)
InChIKeyBLIZOGYXBPBWNT-UHFFFAOYSA-N
XLogP3.22
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 54235471
N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide
CID 57136850
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
7-[(1R,2R,3R,4S)-3-[[2-(phenylcarbamoyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid
CID 57128297
(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70454822
(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70481703
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea?
The IUPAC name of 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea (CID 72594978) is 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea.
What is the SMILES notation for 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea?
The canonical SMILES for 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea is O=C(NNCC1C2CCC(O2)C1CC=CCCCCO)Nc1ccccc1.
What is the InChIKey of 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea?
The InChIKey is BLIZOGYXBPBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-14-8-3-1-2-7-11-17-18(20-13-12-19(17)27-20)15-22-24-21(26)23-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,22,25H,1,3,8,11-15H2,(H2,23,24,26).
What are the key properties of 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea?
1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea has a molecular weight of 373.50 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea is sourced from PubChem (CID 72594978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).