tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate

C30H35ClN2O6 — CID 22086813

IUPACtert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1
InChIInChI=1S/C30H35ClN2O6/c1-30(2,3)39-29(36)32-23(17-18-34)20-33(28(35)19-31)24-13-7-8-14-25(24)38-27-16-10-9-15-26(27)37-21-22-11-5-4-6-12-22/h4-16,23,34H,17-21H2,1-3H3,(H,32,36)
InChIKeyQBKVPNZDZFGBSR-UHFFFAOYSA-N
MW555.07 g/mol
LogP5.91
Rot. Bonds12

About tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate

tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate (PubChem CID 22086813) has the molecular formula C30H35ClN2O6 and a molecular weight of 555.07 g/mol. Its IUPAC name is tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate
PubChem CID22086813
Molecular FormulaC30H35ClN2O6
Molecular Weight555.07 g/mol
Exact Mass554.22
IUPAC Nametert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1
InChIInChI=1S/C30H35ClN2O6/c1-30(2,3)39-29(36)32-23(17-18-34)20-33(28(35)19-31)24-13-7-8-14-25(24)38-27-16-10-9-15-26(27)37-21-22-11-5-4-6-12-22/h4-16,23,34H,17-21H2,1-3H3,(H,32,36)
InChIKeyQBKVPNZDZFGBSR-UHFFFAOYSA-N
XLogP5.91
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate
CID 59116541
tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate
CID 59116563
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid
CID 175725171
tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate
CID 143072680
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate (CID 22086813) is tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCO)CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate?
The InChIKey is QBKVPNZDZFGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O6/c1-30(2,3)39-29(36)32-23(17-18-34)20-33(28(35)19-31)24-13-7-8-14-25(24)38-27-16-10-9-15-26(27)37-21-22-11-5-4-6-12-22/h4-16,23,34H,17-21H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate?
tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate has a molecular weight of 555.07 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 22086813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).