1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea

C19H27ClN3O+ — CID 7399714

IUPAC1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)NC1C[C@H]2CC[C@@H](C1)[NH+]2C1CCCC1
InChIInChI=1S/C19H26ClN3O/c20-13-4-3-5-14(10-13)21-19(24)22-15-11-17-8-9-18(12-15)23(17)16-6-1-2-7-16/h3-5,10,15-18H,1-2,6-9,11-12H2,(H2,21,22,24)/p+1/t15?,17-,18+
InChIKeyKKBJSGUDCHMOLP-ZNXRZULTSA-O
MW348.90 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea

1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 7399714) has the molecular formula C19H27ClN3O+ and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
PubChem CID7399714
Molecular FormulaC19H27ClN3O+
Molecular Weight348.90 g/mol
Exact Mass348.18
IUPAC Name1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)NC1C[C@H]2CC[C@@H](C1)[NH+]2C1CCCC1
InChIInChI=1S/C19H26ClN3O/c20-13-4-3-5-14(10-13)21-19(24)22-15-11-17-8-9-18(12-15)23(17)16-6-1-2-7-16/h3-5,10,15-18H,1-2,6-9,11-12H2,(H2,21,22,24)/p+1/t15?,17-,18+
InChIKeyKKBJSGUDCHMOLP-ZNXRZULTSA-O
XLogP2.98
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902311
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
1-(3-chlorophenyl)-3-(6-oxopiperidin-3-yl)urea
CID 62491459
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7403273
1-(5-azaspiro[3.5]nonan-8-yl)-3-(3-chlorophenyl)urea
CID 43596745
1-(3-chlorophenyl)-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 54262033

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea (CID 7399714) is 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea is O=C(Nc1cccc(Cl)c1)NC1C[C@H]2CC[C@@H](C1)[NH+]2C1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is KKBJSGUDCHMOLP-ZNXRZULTSA-O. The full InChI is InChI=1S/C19H26ClN3O/c20-13-4-3-5-14(10-13)21-19(24)22-15-11-17-8-9-18(12-15)23(17)16-6-1-2-7-16/h3-5,10,15-18H,1-2,6-9,11-12H2,(H2,21,22,24)/p+1/t15?,17-,18+.
What are the key properties of 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 348.90 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 7399714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).