tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate

C22H25N5O3 — CID 155660828

IUPACtert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
SMILESCN(C)/C=N/c1ccc(NC(=O)/C=C/c2cccn2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)27-12-6-7-18(27)9-11-20(28)25-17-8-10-19(16(13-17)14-23)24-15-26(4)5/h6-13,15H,1-5H3,(H,25,28)/b11-9+,24-15+
InChIKeyNSLNHYJTHUXNHM-APKAHBCISA-N
MW407.47 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate

tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate (PubChem CID 155660828) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
PubChem CID155660828
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
SMILESCN(C)/C=N/c1ccc(NC(=O)/C=C/c2cccn2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)27-12-6-7-18(27)9-11-20(28)25-17-8-10-19(16(13-17)14-23)24-15-26(4)5/h6-13,15H,1-5H3,(H,25,28)/b11-9+,24-15+
InChIKeyNSLNHYJTHUXNHM-APKAHBCISA-N
XLogP4.02
TPSA99.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 155660833
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
CID 143466051
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(cyclopropylmethyl)urea
CID 137376594
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
CID 175431765
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
CID 163750506
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]morpholine-2-carboxamide
CID 175306291
N'-(2-cyano-4-methylphenyl)-N,N-dimethylmethanimidamide
CID 11446788
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 101399268
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095265
N-(3-cyano-4-fluorophenyl)but-2-enamide
CID 78925603
(E)-3-(2-cyanophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 55464461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate (CID 155660828) is tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate is CN(C)/C=N/c1ccc(NC(=O)/C=C/c2cccn2C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The InChIKey is NSLNHYJTHUXNHM-APKAHBCISA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)27-12-6-7-18(27)9-11-20(28)25-17-8-10-19(16(13-17)14-23)24-15-26(4)5/h6-13,15H,1-5H3,(H,25,28)/b11-9+,24-15+.
What are the key properties of tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate is sourced from PubChem (CID 155660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).