tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate

C22H38N2O3 — CID 142694596

IUPACtert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
SMILESCCC(CC)NCCOc1ccc(CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H38N2O3/c1-6-19(7-2)23-16-17-26-20-13-11-18(12-14-20)10-8-9-15-24-21(25)27-22(3,4)5/h11-14,19,23H,6-10,15-17H2,1-5H3,(H,24,25)
InChIKeyVMAMSWXSGWBMPB-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.69
Rot. Bonds12

About tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate

tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate (PubChem CID 142694596) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
PubChem CID142694596
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Nametert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
SMILESCCC(CC)NCCOc1ccc(CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H38N2O3/c1-6-19(7-2)23-16-17-26-20-13-11-18(12-14-20)10-8-9-15-24-21(25)27-22(3,4)5/h11-14,19,23H,6-10,15-17H2,1-5H3,(H,24,25)
InChIKeyVMAMSWXSGWBMPB-UHFFFAOYSA-N
XLogP4.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.69
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

tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
CID 67367671
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate
CID 67351832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate (CID 142694596) is tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate is CCC(CC)NCCOc1ccc(CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate?
The InChIKey is VMAMSWXSGWBMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-6-19(7-2)23-16-17-26-20-13-11-18(12-14-20)10-8-9-15-24-21(25)27-22(3,4)5/h11-14,19,23H,6-10,15-17H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate?
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate has a molecular weight of 378.56 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 142694596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).