1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea

C23H33N3O2 — CID 98259935

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C
InChIInChI=1S/C23H33N3O2/c1-16(2)26(15-20-14-18-4-5-19(20)13-18)23(27)24-22-7-6-21(12-17(22)3)25-8-10-28-11-9-25/h4-7,12,16,18-20H,8-11,13-15H2,1-3H3,(H,24,27)/t18-,19-,20+/m0/s1
InChIKeyNOIGTULNGUCVMD-SLFFLAALSA-N
MW383.54 g/mol
LogP4.29
Rot. Bonds5

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea (PubChem CID 98259935) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea
PubChem CID98259935
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C
InChIInChI=1S/C23H33N3O2/c1-16(2)26(15-20-14-18-4-5-19(20)13-18)23(27)24-22-7-6-21(12-17(22)3)25-8-10-28-11-9-25/h4-7,12,16,18-20H,8-11,13-15H2,1-3H3,(H,24,27)/t18-,19-,20+/m0/s1
InChIKeyNOIGTULNGUCVMD-SLFFLAALSA-N
XLogP4.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea with MolForge

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Related Compounds

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CID 78896475
(2R)-2-(2-methyl-4-morpholin-4-ylanilino)-1-morpholin-4-ylpropan-1-one
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ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate
CID 141056523
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-morpholin-4-ylaniline
CID 43769752
1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 94078542
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CID 71912712
4-bromo-N-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrole-2-carboxamide
CID 55620636
1-[2-(4-fluorophenyl)ethyl]-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 34692095
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CID 39267225
5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
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3-(2-hydroxyphenyl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 46415307
4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea (CID 98259935) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea is Cc1cc(N2CCOCC2)ccc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea?
The InChIKey is NOIGTULNGUCVMD-SLFFLAALSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-16(2)26(15-20-14-18-4-5-19(20)13-18)23(27)24-22-7-6-21(12-17(22)3)25-8-10-28-11-9-25/h4-7,12,16,18-20H,8-11,13-15H2,1-3H3,(H,24,27)/t18-,19-,20+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea has a molecular weight of 383.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-methyl-4-morpholin-4-ylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 98259935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).