tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate

C20H31ClN2O4 — CID 69277133

IUPACtert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate
SMILESCCC(CC)N(Cc1ccccc1NC(=O)OC(C)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31ClN2O4/c1-7-16(8-2)23(19(25)27-20(4,5)6)13-15-11-9-10-12-17(15)22-18(24)26-14(3)21/h9-12,14,16H,7-8,13H2,1-6H3,(H,22,24)
InChIKeyNOYSEQNZZYYERY-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate

tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate (PubChem CID 69277133) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate
PubChem CID69277133
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate
SMILESCCC(CC)N(Cc1ccccc1NC(=O)OC(C)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31ClN2O4/c1-7-16(8-2)23(19(25)27-20(4,5)6)13-15-11-9-10-12-17(15)22-18(24)26-14(3)21/h9-12,14,16H,7-8,13H2,1-6H3,(H,22,24)
InChIKeyNOYSEQNZZYYERY-UHFFFAOYSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-ethyl-N-[[2-(pentan-2-ylamino)phenyl]methyl]carbamate
CID 107242570
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate?
The IUPAC name of tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate (CID 69277133) is tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate is CCC(CC)N(Cc1ccccc1NC(=O)OC(C)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate?
The InChIKey is NOYSEQNZZYYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O4/c1-7-16(8-2)23(19(25)27-20(4,5)6)13-15-11-9-10-12-17(15)22-18(24)26-14(3)21/h9-12,14,16H,7-8,13H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate?
tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate has a molecular weight of 398.93 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate is sourced from PubChem (CID 69277133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).