3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea

C19H29N3O2 — CID 97459960

IUPAC3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea
SMILESCc1cccc(CN2CC[C@H]3CO[C@H](CNC(=O)N(C)C)[C@H]3C2)c1
InChIInChI=1S/C19H29N3O2/c1-14-5-4-6-15(9-14)11-22-8-7-16-13-24-18(17(16)12-22)10-20-19(23)21(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,20,23)/t16-,17-,18+/m0/s1
InChIKeyWPEIESAPDAIJKK-OKZBNKHCSA-N
MW331.46 g/mol
LogP2.10
Rot. Bonds4

About 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea

3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea (PubChem CID 97459960) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea
PubChem CID97459960
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea
SMILESCc1cccc(CN2CC[C@H]3CO[C@H](CNC(=O)N(C)C)[C@H]3C2)c1
InChIInChI=1S/C19H29N3O2/c1-14-5-4-6-15(9-14)11-22-8-7-16-13-24-18(17(16)12-22)10-20-19(23)21(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,20,23)/t16-,17-,18+/m0/s1
InChIKeyWPEIESAPDAIJKK-OKZBNKHCSA-N
XLogP2.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea (CID 97459960) is 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea is Cc1cccc(CN2CC[C@H]3CO[C@H](CNC(=O)N(C)C)[C@H]3C2)c1.
What is the InChIKey of 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is WPEIESAPDAIJKK-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-5-4-6-15(9-14)11-22-8-7-16-13-24-18(17(16)12-22)10-20-19(23)21(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3,(H,20,23)/t16-,17-,18+/m0/s1.
What are the key properties of 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea?
3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 331.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 97459960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).