[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid

C21H26N4O5 — CID 70612166

IUPAC[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(C)c(NC(=O)Nc2ccc(C)c(N(CC)C(=O)O)c2)c1
InChIInChI=1S/C21H26N4O5/c1-5-24(20(27)28)16-10-8-13(3)17(12-16)23-19(26)22-15-9-7-14(4)18(11-15)25(6-2)21(29)30/h7-12H,5-6H2,1-4H3,(H,27,28)(H,29,30)(H2,22,23,26)
InChIKeyJVCGXGIXZMJSOQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.96
Rot. Bonds6

About [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid

[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid (PubChem CID 70612166) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid
PubChem CID70612166
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(C)c(NC(=O)Nc2ccc(C)c(N(CC)C(=O)O)c2)c1
InChIInChI=1S/C21H26N4O5/c1-5-24(20(27)28)16-10-8-13(3)17(12-16)23-19(26)22-15-9-7-14(4)18(11-15)25(6-2)21(29)30/h7-12H,5-6H2,1-4H3,(H,27,28)(H,29,30)(H2,22,23,26)
InChIKeyJVCGXGIXZMJSOQ-UHFFFAOYSA-N
XLogP4.96
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
ethyl-(2,3,4-trimethylphenyl)carbamic acid
CID 57360531
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
CID 108885688
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid?
The IUPAC name of [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid (CID 70612166) is [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid.
What is the SMILES notation for [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid?
The canonical SMILES for [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid is CCN(C(=O)O)c1ccc(C)c(NC(=O)Nc2ccc(C)c(N(CC)C(=O)O)c2)c1.
What is the InChIKey of [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid?
The InChIKey is JVCGXGIXZMJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-24(20(27)28)16-10-8-13(3)17(12-16)23-19(26)22-15-9-7-14(4)18(11-15)25(6-2)21(29)30/h7-12H,5-6H2,1-4H3,(H,27,28)(H,29,30)(H2,22,23,26).
What are the key properties of [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid?
[3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid has a molecular weight of 414.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[carboxy(ethyl)amino]-4-methylphenyl]carbamoylamino]-4-methylphenyl]-ethylcarbamic acid is sourced from PubChem (CID 70612166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).