[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate

C27H39N3O3 — CID 138741032

IUPAC[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H39N3O3/c1-7-8-13-26(31)33-22-14-15-25(30(17-19(2)3)18-20(4)5)24(16-22)29-27(32)28-23-12-10-9-11-21(23)6/h9-12,14-16,19-20H,7-8,13,17-18H2,1-6H3,(H2,28,29,32)
InChIKeyGYIUXRAZOYXBEG-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.85
Rot. Bonds11

About [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate

[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate (PubChem CID 138741032) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate
PubChem CID138741032
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H39N3O3/c1-7-8-13-26(31)33-22-14-15-25(30(17-19(2)3)18-20(4)5)24(16-22)29-27(32)28-23-12-10-9-11-21(23)6/h9-12,14-16,19-20H,7-8,13,17-18H2,1-6H3,(H2,28,29,32)
InChIKeyGYIUXRAZOYXBEG-UHFFFAOYSA-N
XLogP6.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methylanilino) hexanoate
CID 174905248
1-(2-methylphenyl)-3-octoxyurea
CID 18807522
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3,4-dimethylphenyl) octanoate
CID 91711444
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
ethyl [4-[(2-methylphenyl)carbamoylamino]phenyl] carbonate
CID 108865434
(4-chlorophenyl) pentanoate
CID 532709
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
CID 145351307
(3-hydroxyphenyl) pentanoate
CID 68903948
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate?
The IUPAC name of [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate (CID 138741032) is [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate.
What is the SMILES notation for [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate?
The canonical SMILES for [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate is CCCCC(=O)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccccc2C)c1.
What is the InChIKey of [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate?
The InChIKey is GYIUXRAZOYXBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-7-8-13-26(31)33-22-14-15-25(30(17-19(2)3)18-20(4)5)24(16-22)29-27(32)28-23-12-10-9-11-21(23)6/h9-12,14-16,19-20H,7-8,13,17-18H2,1-6H3,(H2,28,29,32).
What are the key properties of [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate?
[4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate has a molecular weight of 453.63 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-methylpropyl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl] pentanoate is sourced from PubChem (CID 138741032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).