tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate

C25H44ClN3O4 — CID 170193895

IUPACtert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
SMILESCN(CCCl)c1ccc(CNCCCOCCCCOCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H44ClN3O4/c1-25(2,3)33-24(30)28-15-8-20-32-18-6-5-17-31-19-7-14-27-21-22-9-11-23(12-10-22)29(4)16-13-26/h9-12,27H,5-8,13-21H2,1-4H3,(H,28,30)
InChIKeyCTLADONXUYSXHZ-UHFFFAOYSA-N
MW486.10 g/mol
LogP4.57
Rot. Bonds18

About tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate

tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate (PubChem CID 170193895) has the molecular formula C25H44ClN3O4 and a molecular weight of 486.10 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
PubChem CID170193895
Molecular FormulaC25H44ClN3O4
Molecular Weight486.10 g/mol
Exact Mass485.30
IUPAC Nametert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
SMILESCN(CCCl)c1ccc(CNCCCOCCCCOCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H44ClN3O4/c1-25(2,3)33-24(30)28-15-8-20-32-18-6-5-17-31-19-7-14-27-21-22-9-11-23(12-10-22)29(4)16-13-26/h9-12,27H,5-8,13-21H2,1-4H3,(H,28,30)
InChIKeyCTLADONXUYSXHZ-UHFFFAOYSA-N
XLogP4.57
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.10
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
CID 139356835
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate
CID 169043183
4-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306165
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate (CID 170193895) is tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate is CN(CCCl)c1ccc(CNCCCOCCCCOCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate?
The InChIKey is CTLADONXUYSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44ClN3O4/c1-25(2,3)33-24(30)28-15-8-20-32-18-6-5-17-31-19-7-14-27-21-22-9-11-23(12-10-22)29(4)16-13-26/h9-12,27H,5-8,13-21H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate?
tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate has a molecular weight of 486.10 g/mol, XLogP of 4.57, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate is sourced from PubChem (CID 170193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).