[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate

C20H31IN2O5 — CID 166729892

IUPAC[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate
SMILESCCC(=O)Nc1ccc(COC(=O)NCC(C)C(C)COCC(O)CI)cc1
InChIInChI=1S/C20H31IN2O5/c1-4-19(25)23-17-7-5-16(6-8-17)12-28-20(26)22-10-14(2)15(3)11-27-13-18(24)9-21/h5-8,14-15,18,24H,4,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUMSHGUYGEFBIOG-UHFFFAOYSA-N
MW506.38 g/mol
LogP3.35
Rot. Bonds12

About [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate

[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate (PubChem CID 166729892) has the molecular formula C20H31IN2O5 and a molecular weight of 506.38 g/mol. Its IUPAC name is [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Name[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate
PubChem CID166729892
Molecular FormulaC20H31IN2O5
Molecular Weight506.38 g/mol
Exact Mass506.13
IUPAC Name[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate
SMILESCCC(=O)Nc1ccc(COC(=O)NCC(C)C(C)COCC(O)CI)cc1
InChIInChI=1S/C20H31IN2O5/c1-4-19(25)23-17-7-5-16(6-8-17)12-28-20(26)22-10-14(2)15(3)11-27-13-18(24)9-21/h5-8,14-15,18,24H,4,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUMSHGUYGEFBIOG-UHFFFAOYSA-N
XLogP3.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate
CID 166730479
[4-(sulfanylamino)phenyl]methyl N-(4-ethylphenyl)carbamate
CID 134513469
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
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CID 177226802
CID 177226802
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
2-amino-N-[4-(ethoxymethyl)phenyl]acetamide
CID 119340719
N-[4-(propan-2-ylamino)phenyl]propanamide
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[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
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(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
CID 1310557
[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126714030

Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate?
The IUPAC name of [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate (CID 166729892) is [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate.
What is the SMILES notation for [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate?
The canonical SMILES for [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate is CCC(=O)Nc1ccc(COC(=O)NCC(C)C(C)COCC(O)CI)cc1.
What is the InChIKey of [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate?
The InChIKey is UMSHGUYGEFBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31IN2O5/c1-4-19(25)23-17-7-5-16(6-8-17)12-28-20(26)22-10-14(2)15(3)11-27-13-18(24)9-21/h5-8,14-15,18,24H,4,9-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate?
[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate has a molecular weight of 506.38 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate is sourced from PubChem (CID 166729892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).