butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate

C22H28N2O4 — CID 70896336

IUPACbutyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(-c2ccc(NC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)23-19-11-7-17(8-12-19)18-9-13-20(14-10-18)24-22(26)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJSWNMQAQCWHTII-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.05
Rot. Bonds9

About butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate

butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate (PubChem CID 70896336) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
PubChem CID70896336
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebutyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(-c2ccc(NC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)23-19-11-7-17(8-12-19)18-9-13-20(14-10-18)24-22(26)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJSWNMQAQCWHTII-UHFFFAOYSA-N
XLogP6.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
butyl N-(4-nitrophenyl)carbamate
CID 522878
dodecyl N-phenylcarbamate
CID 521818
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
butyl N-(3-amino-4-fluorophenyl)carbamate
CID 150760184
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate?
The IUPAC name of butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate (CID 70896336) is butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(-c2ccc(NC(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate?
The InChIKey is JSWNMQAQCWHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)23-19-11-7-17(8-12-19)18-9-13-20(14-10-18)24-22(26)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate?
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate is sourced from PubChem (CID 70896336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).