1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

C20H26N2O — CID 98311818

IUPAC1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)NCC#Cc1ccccc1)C2
InChIInChI=1S/C20H26N2O/c1-19(2)16-11-12-20(19,3)17(14-16)22-18(23)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,11-14H2,1-3H3,(H2,21,22,23)/t16-,17+,20-/m0/s1
InChIKeyKGPPCGFRLQNAEN-QKLQHJQFSA-N
MW310.44 g/mol
LogP3.55
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 98311818) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID98311818
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)NCC#Cc1ccccc1)C2
InChIInChI=1S/C20H26N2O/c1-19(2)16-11-12-20(19,3)17(14-16)22-18(23)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,11-14H2,1-3H3,(H2,21,22,23)/t16-,17+,20-/m0/s1
InChIKeyKGPPCGFRLQNAEN-QKLQHJQFSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (CID 98311818) is 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)NCC#Cc1ccccc1)C2.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is KGPPCGFRLQNAEN-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H26N2O/c1-19(2)16-11-12-20(19,3)17(14-16)22-18(23)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,11-14H2,1-3H3,(H2,21,22,23)/t16-,17+,20-/m0/s1.
What are the key properties of 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 310.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 98311818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).