butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

C28H34N4O3 — CID 57276228

IUPACbutyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)c(C)c2)cc1
InChIInChI=1S/C28H34N4O3/c1-4-5-18-35-28(34)31-26(29)23-11-13-24(14-12-23)30-16-6-9-22-10-15-25(20(2)19-22)27(33)32-17-7-8-21(32)3/h10-15,19,21,30H,4-5,7-8,16-18H2,1-3H3,(H2,29,31,34)
InChIKeyBTMTWLPYCVUTPR-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.73
Rot. Bonds7

About butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 57276228) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebutyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID57276228
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namebutyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)c(C)c2)cc1
InChIInChI=1S/C28H34N4O3/c1-4-5-18-35-28(34)31-26(29)23-11-13-24(14-12-23)30-16-6-9-22-10-15-25(20(2)19-22)27(33)32-17-7-8-21(32)3/h10-15,19,21,30H,4-5,7-8,16-18H2,1-3H3,(H2,29,31,34)
InChIKeyBTMTWLPYCVUTPR-UHFFFAOYSA-N
XLogP4.73
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57236126
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277310
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57209394
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate
CID 18404823
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
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766

Frequently Asked Questions

What is the IUPAC name of butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 57276228) is butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)c(C)c2)cc1.
What is the InChIKey of butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is BTMTWLPYCVUTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-5-18-35-28(34)31-26(29)23-11-13-24(14-12-23)30-16-6-9-22-10-15-25(20(2)19-22)27(33)32-17-7-8-21(32)3/h10-15,19,21,30H,4-5,7-8,16-18H2,1-3H3,(H2,29,31,34).
What are the key properties of butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 474.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 57276228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).