1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea

C21H21N3O4 — CID 126613284

IUPAC1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea
SMILESN#C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c22-10-15-12-27-20-18(13-28-19(15)20)24-21(25)23-16-6-8-17(9-7-16)26-11-14-4-2-1-3-5-14/h1-9,15,18-20H,11-13H2,(H2,23,24,25)/t15-,18-,19+,20+/m0/s1
InChIKeyAKIHWTRAUUULOG-KCUHQSDYSA-N
MW379.42 g/mol
LogP2.69
Rot. Bonds5

About 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea

1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 126613284) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID126613284
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea
SMILESN#C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c22-10-15-12-27-20-18(13-28-19(15)20)24-21(25)23-16-6-8-17(9-7-16)26-11-14-4-2-1-3-5-14/h1-9,15,18-20H,11-13H2,(H2,23,24,25)/t15-,18-,19+,20+/m0/s1
InChIKeyAKIHWTRAUUULOG-KCUHQSDYSA-N
XLogP2.69
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxolan-2-yl)-3-(4-phenylmethoxyphenyl)urea
CID 110706756
[(3S,3aS,6S,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162850772
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883344
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884095
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
2-[benzyl-[[(2S)-oxiran-2-yl]methyl]amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 101360196
methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 11883255
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
1-(1-phenylcyclopropyl)-3-(4-phenylmethoxyphenyl)urea
CID 113215142
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
3-(cyclohexylcarbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 46597632

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea (CID 126613284) is 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea is N#C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is AKIHWTRAUUULOG-KCUHQSDYSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-10-15-12-27-20-18(13-28-19(15)20)24-21(25)23-16-6-8-17(9-7-16)26-11-14-4-2-1-3-5-14/h1-9,15,18-20H,11-13H2,(H2,23,24,25)/t15-,18-,19+,20+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea?
1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 379.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aR)-3-cyano-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 126613284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).