1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea

C29H33N5O3 — CID 10625178

IUPAC1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCCc3ccccc32)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)30-28(36)32-24-15-8-10-21(18-24)19-34-26-17-7-6-11-22(26)12-9-16-25(27(34)35)33-29(37)31-23-13-4-3-5-14-23/h3-8,10-11,13-15,17-18,20,25H,9,12,16,19H2,1-2H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyLTXXUPQYHDNCDW-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.28
Rot. Bonds6

About 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea

1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 10625178) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea
PubChem CID10625178
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCCc3ccccc32)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)30-28(36)32-24-15-8-10-21(18-24)19-34-26-17-7-6-11-22(26)12-9-16-25(27(34)35)33-29(37)31-23-13-4-3-5-14-23/h3-8,10-11,13-15,17-18,20,25H,9,12,16,19H2,1-2H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyLTXXUPQYHDNCDW-UHFFFAOYSA-N
XLogP5.28
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea (CID 10625178) is 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCCc3ccccc32)c1.
What is the InChIKey of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is LTXXUPQYHDNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20(2)30-28(36)32-24-15-8-10-21(18-24)19-34-26-17-7-6-11-22(26)12-9-16-25(27(34)35)33-29(37)31-23-13-4-3-5-14-23/h3-8,10-11,13-15,17-18,20,25H,9,12,16,19H2,1-2H3,(H2,30,32,36)(H2,31,33,37).
What are the key properties of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 499.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 10625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).