3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea

C28H33N3O — CID 42696405

IUPAC3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea
SMILESCCn1c2ccccc2c2cc(CN(CC(C)C)C(=O)Nc3c(C)cccc3C)ccc21
InChIInChI=1S/C28H33N3O/c1-6-31-25-13-8-7-12-23(25)24-16-22(14-15-26(24)31)18-30(17-19(2)3)28(32)29-27-20(4)10-9-11-21(27)5/h7-16,19H,6,17-18H2,1-5H3,(H,29,32)
InChIKeyMNXQWXNXLIZERR-UHFFFAOYSA-N
MW427.59 g/mol
LogP7.12
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea

3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea (PubChem CID 42696405) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea
PubChem CID42696405
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea
SMILESCCn1c2ccccc2c2cc(CN(CC(C)C)C(=O)Nc3c(C)cccc3C)ccc21
InChIInChI=1S/C28H33N3O/c1-6-31-25-13-8-7-12-23(25)24-16-22(14-15-26(24)31)18-30(17-19(2)3)28(32)29-27-20(4)10-9-11-21(27)5/h7-16,19H,6,17-18H2,1-5H3,(H,29,32)
InChIKeyMNXQWXNXLIZERR-UHFFFAOYSA-N
XLogP7.12
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-[(9-ethylcarbazol-3-yl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3905889
2-[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066316
1-[(9-ethylcarbazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
CID 3673901
N-[(9-ethylcarbazol-3-yl)methyl]-2-methylpropanamide
CID 70245099
1-[(9-ethylcarbazol-3-yl)methyl]-1-phenyl-3-(4-propan-2-ylphenyl)urea
CID 4212364
2-[(9-ethylcarbazol-3-yl)methylamino]-3-methylbutanoic acid
CID 66527507
(2S)-2-[(9-ethylcarbazol-3-yl)methylamino]-3-methylbutanoic acid
CID 99124071
N,N-bis[(9-ethylcarbazol-3-yl)methyl]ethanamine
CID 160567842
N-[(9-ethylcarbazol-3-yl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 42701340
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(9-ethylcarbazol-3-yl)methyl]-3-methylbutanamide
CID 42704197
N-(2,6-dimethylphenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501475
9-ethyl-3-[3-(2-methylphenyl)propyl]carbazole
CID 159633776

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea (CID 42696405) is 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea is CCn1c2ccccc2c2cc(CN(CC(C)C)C(=O)Nc3c(C)cccc3C)ccc21.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea?
The InChIKey is MNXQWXNXLIZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-6-31-25-13-8-7-12-23(25)24-16-22(14-15-26(24)31)18-30(17-19(2)3)28(32)29-27-20(4)10-9-11-21(27)5/h7-16,19H,6,17-18H2,1-5H3,(H,29,32).
What are the key properties of 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea?
3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea has a molecular weight of 427.59 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-[(9-ethylcarbazol-3-yl)methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).