5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate

C26H35IN2O4 — CID 163725060

IUPAC5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCCCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCCI)cc2)cc1
InChIInChI=1S/C26H35IN2O4/c1-2-3-4-7-18-32-25(30)28-23-13-9-21(10-14-23)20-22-11-15-24(16-12-22)29-26(31)33-19-8-5-6-17-27/h9-16H,2-8,17-20H2,1H3,(H,28,30)(H,29,31)
InChIKeyKUVZZQNFHUQJET-UHFFFAOYSA-N
MW566.48 g/mol
LogP7.56
Rot. Bonds14

About 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate

5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 163725060) has the molecular formula C26H35IN2O4 and a molecular weight of 566.48 g/mol. Its IUPAC name is 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID163725060
Molecular FormulaC26H35IN2O4
Molecular Weight566.48 g/mol
Exact Mass566.16
IUPAC Name5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCCCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCCI)cc2)cc1
InChIInChI=1S/C26H35IN2O4/c1-2-3-4-7-18-32-25(30)28-23-13-9-21(10-14-23)20-22-11-15-24(16-12-22)29-26(31)33-19-8-5-6-17-27/h9-16H,2-8,17-20H2,1H3,(H,28,30)(H,29,31)
InChIKeyKUVZZQNFHUQJET-UHFFFAOYSA-N
XLogP7.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158

Frequently Asked Questions

What is the IUPAC name of 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 163725060) is 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate is CCCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCCI)cc2)cc1.
What is the InChIKey of 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is KUVZZQNFHUQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35IN2O4/c1-2-3-4-7-18-32-25(30)28-23-13-9-21(10-14-23)20-22-11-15-24(16-12-22)29-26(31)33-19-8-5-6-17-27/h9-16H,2-8,17-20H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 566.48 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 163725060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).