2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid

C26H35N3O3 — CID 90463237

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1N(C(N)=O)c1cc(C2CC2C(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C26H35N3O3/c1-16(2)14-28(15-17(3)4)23-11-10-19(20-13-21(20)25(30)31)12-24(23)29(26(27)32)22-9-7-6-8-18(22)5/h6-12,16-17,20-21H,13-15H2,1-5H3,(H2,27,32)(H,30,31)
InChIKeyROESSGONWUDCBR-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.52
Rot. Bonds9

About 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid

2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90463237) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID90463237
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1N(C(N)=O)c1cc(C2CC2C(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C26H35N3O3/c1-16(2)14-28(15-17(3)4)23-11-10-19(20-13-21(20)25(30)31)12-24(23)29(26(27)32)22-9-7-6-8-18(22)5/h6-12,16-17,20-21H,13-15H2,1-5H3,(H2,27,32)(H,30,31)
InChIKeyROESSGONWUDCBR-UHFFFAOYSA-N
XLogP5.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458916
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
1,1-bis(2-methylphenyl)urea
CID 3049256
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(4-fluorophenyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 85472266
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 146471994
2-[(N,2-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221435
trans-(1S,2S)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888068
2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 43810264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid (CID 90463237) is 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1N(C(N)=O)c1cc(C2CC2C(=O)O)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ROESSGONWUDCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-16(2)14-28(15-17(3)4)23-11-10-19(20-13-21(20)25(30)31)12-24(23)29(26(27)32)22-9-7-6-8-18(22)5/h6-12,16-17,20-21H,13-15H2,1-5H3,(H2,27,32)(H,30,31).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid?
2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 437.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90463237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).