tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

C28H36N4O3 — CID 18405031

IUPACtert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCN(CC)C(=O)c1cc(C)c(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1C
InChIInChI=1S/C28H36N4O3/c1-8-32(9-2)26(33)24-18-19(3)22(17-20(24)4)11-10-16-30-23-14-12-21(13-15-23)25(29)31-27(34)35-28(5,6)7/h12-15,17-18,30H,8-9,16H2,1-7H3,(H2,29,31,34)
InChIKeyUVDDNBXDWXRMII-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 18405031) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID18405031
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nametert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCN(CC)C(=O)c1cc(C)c(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1C
InChIInChI=1S/C28H36N4O3/c1-8-32(9-2)26(33)24-18-19(3)22(17-20(24)4)11-10-16-30-23-14-12-21(13-15-23)25(29)31-27(34)35-28(5,6)7/h12-15,17-18,30H,8-9,16H2,1-7H3,(H2,29,31,34)
InChIKeyUVDDNBXDWXRMII-UHFFFAOYSA-N
XLogP4.89
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404962
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate
CID 18405087
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57209394
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010
4-[3-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,5-dimethylphenyl]prop-2-ynylamino]-N'-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 18404941
ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate
CID 18404918
tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
CID 20631697
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 18405031) is tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is CCN(CC)C(=O)c1cc(C)c(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1C.
What is the InChIKey of tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is UVDDNBXDWXRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-8-32(9-2)26(33)24-18-19(3)22(17-20(24)4)11-10-16-30-23-14-12-21(13-15-23)25(29)31-27(34)35-28(5,6)7/h12-15,17-18,30H,8-9,16H2,1-7H3,(H2,29,31,34).
What are the key properties of tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 476.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 18405031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).