butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate

C23H30N2O4 — CID 141353878

IUPACbutyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(Cc2ccccc2NC(=O)OCCCC)cc1
InChIInChI=1S/C23H30N2O4/c1-3-5-15-28-22(26)24-20-13-11-18(12-14-20)17-19-9-7-8-10-21(19)25-23(27)29-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVVRBFPPYIQPKMM-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.97
Rot. Bonds10

About butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate

butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 141353878) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID141353878
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebutyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(Cc2ccccc2NC(=O)OCCCC)cc1
InChIInChI=1S/C23H30N2O4/c1-3-5-15-28-22(26)24-20-13-11-18(12-14-20)17-19-9-7-8-10-21(19)25-23(27)29-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVVRBFPPYIQPKMM-UHFFFAOYSA-N
XLogP5.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.97
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

3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate
CID 174727415
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
dodecyl N-phenylcarbamate
CID 521818
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 141353878) is butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(Cc2ccccc2NC(=O)OCCCC)cc1.
What is the InChIKey of butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is VVRBFPPYIQPKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-5-15-28-22(26)24-20-13-11-18(12-14-20)17-19-9-7-8-10-21(19)25-23(27)29-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 141353878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).