1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea

C19H29N3O2 — CID 129429567

IUPAC1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
SMILESCCCNc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C19H29N3O2/c1-2-11-20-15-8-6-14(7-9-15)13-21-19(23)22-17-4-3-5-18-16(17)10-12-24-18/h6-9,16-18,20H,2-5,10-13H2,1H3,(H2,21,22,23)/t16-,17+,18+/m0/s1
InChIKeyZLMPVVDECWGPPX-RCCFBDPRSA-N
MW331.46 g/mol
LogP3.27
Rot. Bonds6

About 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea

1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea (PubChem CID 129429567) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
PubChem CID129429567
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
SMILESCCCNc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C19H29N3O2/c1-2-11-20-15-8-6-14(7-9-15)13-21-19(23)22-17-4-3-5-18-16(17)10-12-24-18/h6-9,16-18,20H,2-5,10-13H2,1H3,(H2,21,22,23)/t16-,17+,18+/m0/s1
InChIKeyZLMPVVDECWGPPX-RCCFBDPRSA-N
XLogP3.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
CID 119039707
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea
CID 71969487
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989
1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 97226929
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 86769611
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 100897904
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 97068596
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[4-(propylamino)phenyl]methyl]urea
CID 99836325
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea?
The IUPAC name of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea (CID 129429567) is 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea?
The canonical SMILES for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea is CCCNc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)cc1.
What is the InChIKey of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea?
The InChIKey is ZLMPVVDECWGPPX-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-11-20-15-8-6-14(7-9-15)13-21-19(23)22-17-4-3-5-18-16(17)10-12-24-18/h6-9,16-18,20H,2-5,10-13H2,1H3,(H2,21,22,23)/t16-,17+,18+/m0/s1.
What are the key properties of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea?
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea has a molecular weight of 331.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea is sourced from PubChem (CID 129429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).