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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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).