cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

C28H31N3O4 — CID 91141656

IUPACcyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NCC(=O)OC1CCCCC1
InChIInChI=1S/C28H31N3O4/c1-18-9-8-10-19(2)26(18)31-28(34)30-24-16-21-12-7-6-11-20(21)15-23(24)27(33)29-17-25(32)35-22-13-4-3-5-14-22/h6-12,15-16,22H,3-5,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyXPXFTMAFIFYELJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.71
Rot. Bonds6

About cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (PubChem CID 91141656) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
PubChem CID91141656
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namecyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NCC(=O)OC1CCCCC1
InChIInChI=1S/C28H31N3O4/c1-18-9-8-10-19(2)26(18)31-28(34)30-24-16-21-12-7-6-11-20(21)15-23(24)27(33)29-17-25(32)35-22-13-4-3-5-14-22/h6-12,15-16,22H,3-5,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyXPXFTMAFIFYELJ-UHFFFAOYSA-N
XLogP5.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
CID 69452843
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
cyclohexyl 2-[(2-amino-4-phenylbenzoyl)amino]acetate
CID 69349060
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
2-[cyclohexyl-[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 69434457
(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
CID 11555417
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The IUPAC name of cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (CID 91141656) is cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The InChIKey is XPXFTMAFIFYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18-9-8-10-19(2)26(18)31-28(34)30-24-16-21-12-7-6-11-20(21)15-23(24)27(33)29-17-25(32)35-22-13-4-3-5-14-22/h6-12,15-16,22H,3-5,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate has a molecular weight of 473.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 91141656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).