3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid

C20H29N3O3 — CID 159519072

IUPAC3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)Nc2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)8-3-14-1-5-17(6-2-14)22-20(26)23-18-7-4-15-9-11-21-12-10-16(15)13-18/h4,7,13-14,17,21H,1-3,5-6,8-12H2,(H,24,25)(H2,22,23,26)
InChIKeyMBOPSSNGTQGAMV-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.92
Rot. Bonds5

About 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid

3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid (PubChem CID 159519072) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid
PubChem CID159519072
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)Nc2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)8-3-14-1-5-17(6-2-14)22-20(26)23-18-7-4-15-9-11-21-12-10-16(15)13-18/h4,7,13-14,17,21H,1-3,5-6,8-12H2,(H,24,25)(H2,22,23,26)
InChIKeyMBOPSSNGTQGAMV-UHFFFAOYSA-N
XLogP2.92
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-(4-ethylcyclohexyl)urea
CID 17249572
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 3271031
1-cycloheptyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 47132834
3-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030616
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
1-(2,3-dihydro-1H-inden-5-yl)-3-spiro[2.5]octan-6-ylurea
CID 166229686
1-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-6-yl)urea
CID 62698159
1-(4-tert-butylphenyl)-3-cyclopropylurea
CID 47127423
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
CID 67844654
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid (CID 159519072) is 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid is O=C(O)CCC1CCC(NC(=O)Nc2ccc3c(c2)CCNCC3)CC1.
What is the InChIKey of 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid?
The InChIKey is MBOPSSNGTQGAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-19(25)8-3-14-1-5-17(6-2-14)22-20(26)23-18-7-4-15-9-11-21-12-10-16(15)13-18/h4,7,13-14,17,21H,1-3,5-6,8-12H2,(H,24,25)(H2,22,23,26).
What are the key properties of 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid?
3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid is sourced from PubChem (CID 159519072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).