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

C30H32N4O3 — CID 57209394

IUPACbutyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N(C)c3ccccc3)cc2C)cc1
InChIInChI=1S/C30H32N4O3/c1-4-5-20-37-30(36)33-28(31)24-15-17-26(18-16-24)32-19-9-10-23-13-14-25(21-22(23)2)29(35)34(3)27-11-7-6-8-12-27/h6-8,11-18,21,32H,4-5,19-20H2,1-3H3,(H2,31,33,36)
InChIKeyLNGFTKWGCYGYBL-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.38
Rot. Bonds8

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

butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 57209394) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebutyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID57209394
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Namebutyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N(C)c3ccccc3)cc2C)cc1
InChIInChI=1S/C30H32N4O3/c1-4-5-20-37-30(36)33-28(31)24-15-17-26(18-16-24)32-19-9-10-23-13-14-25(21-22(23)2)29(35)34(3)27-11-7-6-8-12-27/h6-8,11-18,21,32H,4-5,19-20H2,1-3H3,(H2,31,33,36)
InChIKeyLNGFTKWGCYGYBL-UHFFFAOYSA-N
XLogP5.38
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.38
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

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-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405031
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-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57276228
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404962
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-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
4-[[2-(3-butoxyanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54824843
1-N-butyl-4-N-methyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109043733
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766

Frequently Asked Questions

What is the IUPAC name of butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 57209394) is butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N(C)c3ccccc3)cc2C)cc1.
What is the InChIKey of butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is LNGFTKWGCYGYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-4-5-20-37-30(36)33-28(31)24-15-17-26(18-16-24)32-19-9-10-23-13-14-25(21-22(23)2)29(35)34(3)27-11-7-6-8-12-27/h6-8,11-18,21,32H,4-5,19-20H2,1-3H3,(H2,31,33,36).
What are the key properties of butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 496.61 g/mol, XLogP of 5.38, 8 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-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 57209394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).