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

C27H33N3O3 — CID 18404962

IUPACtert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)24(31)23-16-18(3)21(15-19(23)4)9-8-14-29-22-12-10-20(11-13-22)25(28)30-26(32)33-27(5,6)7/h10-13,15-17,29H,14H2,1-7H3,(H2,28,30,32)
InChIKeyFUJKLWXPJKDDJC-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.25
Rot. Bonds5

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

tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 18404962) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID18404962
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)24(31)23-16-18(3)21(15-19(23)4)9-8-14-29-22-12-10-20(11-13-22)25(28)30-26(32)33-27(5,6)7/h10-13,15-17,29H,14H2,1-7H3,(H2,28,30,32)
InChIKeyFUJKLWXPJKDDJC-UHFFFAOYSA-N
XLogP5.25
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.25
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-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405031
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
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
CID 18404964
tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
CID 20631697
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57209394
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
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
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
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
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-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 18404962) is tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is Cc1cc(C(=O)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is FUJKLWXPJKDDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-17(2)24(31)23-16-18(3)21(15-19(23)4)9-8-14-29-22-12-10-20(11-13-22)25(28)30-26(32)33-27(5,6)7/h10-13,15-17,29H,14H2,1-7H3,(H2,28,30,32).
What are the key properties of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 447.58 g/mol, XLogP of 5.25, 5 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-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 18404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).