N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide

C28H42N4O3 — CID 15712326

IUPACN-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)Nc2ccc(NNC=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C28H42N4O3/c1-7-27(3,4)21-11-16-25(24(19-21)28(5,6)8-2)35-18-10-9-17-29-26(34)31-22-12-14-23(15-13-22)32-30-20-33/h11-16,19-20,32H,7-10,17-18H2,1-6H3,(H,30,33)(H2,29,31,34)
InChIKeyAUVGCMUPUVMNCJ-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.12
Rot. Bonds14

About N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide

N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide (PubChem CID 15712326) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide.

Molecular Properties

Compound NameN-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
PubChem CID15712326
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC NameN-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)Nc2ccc(NNC=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C28H42N4O3/c1-7-27(3,4)21-11-16-25(24(19-21)28(5,6)8-2)35-18-10-9-17-29-26(34)31-22-12-14-23(15-13-22)32-30-20-33/h11-16,19-20,32H,7-10,17-18H2,1-6H3,(H,30,33)(H2,29,31,34)
InChIKeyAUVGCMUPUVMNCJ-UHFFFAOYSA-N
XLogP6.12
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide
CID 12994423
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
CID 57019678
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
CID 19650300
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 4098330
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 88789212
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide?
The IUPAC name of N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide (CID 15712326) is N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide.
What is the SMILES notation for N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide?
The canonical SMILES for N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide is CCC(C)(C)c1ccc(OCCCCNC(=O)Nc2ccc(NNC=O)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide?
The InChIKey is AUVGCMUPUVMNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-7-27(3,4)21-11-16-25(24(19-21)28(5,6)8-2)35-18-10-9-17-29-26(34)31-22-12-14-23(15-13-22)32-30-20-33/h11-16,19-20,32H,7-10,17-18H2,1-6H3,(H,30,33)(H2,29,31,34).
What are the key properties of N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide?
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide has a molecular weight of 482.67 g/mol, XLogP of 6.12, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide is sourced from PubChem (CID 15712326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).