N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide

C23H26N4O — CID 22241125

IUPACN-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
SMILES[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)NCCC=C)c(C)c2)c1
InChIInChI=1S/C23H26N4O/c1-4-5-13-26-23(28)21-12-11-18(15-17(21)2)8-7-14-27(3)20-10-6-9-19(16-20)22(24)25/h4,6,9-12,15-16H,1,5,13-14H2,2-3H3,(H3,24,25)(H,26,28)
InChIKeyKFJUBXUOBMCQQZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.07
Rot. Bonds7

About N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide

N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide (PubChem CID 22241125) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
PubChem CID22241125
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
SMILES[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)NCCC=C)c(C)c2)c1
InChIInChI=1S/C23H26N4O/c1-4-5-13-26-23(28)21-12-11-18(15-17(21)2)8-7-14-27(3)20-10-6-9-19(16-20)22(24)25/h4,6,9-12,15-16H,1,5,13-14H2,2-3H3,(H3,24,25)(H,26,28)
InChIKeyKFJUBXUOBMCQQZ-UHFFFAOYSA-N
XLogP3.07
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide?
The IUPAC name of N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide (CID 22241125) is N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide.
What is the SMILES notation for N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide?
The canonical SMILES for N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide is [H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)NCCC=C)c(C)c2)c1.
What is the InChIKey of N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide?
The InChIKey is KFJUBXUOBMCQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-4-5-13-26-23(28)21-12-11-18(15-17(21)2)8-7-14-27(3)20-10-6-9-19(16-20)22(24)25/h4,6,9-12,15-16H,1,5,13-14H2,2-3H3,(H3,24,25)(H,26,28).
What are the key properties of N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide?
N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide has a molecular weight of 374.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide is sourced from PubChem (CID 22241125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).