N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide

C23H30N4O2 — CID 142962100

IUPACN-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(C=O)CCCCN(C)/C=N/Cc1cnc(C)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-18-9-5-6-10-22(18)23(29)27(17-28)12-8-7-11-26(4)16-24-14-21-13-19(2)20(3)25-15-21/h5-6,9-10,13,15-17H,7-8,11-12,14H2,1-4H3/b24-16+
InChIKeyHHUDLZPONFNXJP-LFVJCYFKSA-N
MW394.52 g/mol
LogP3.55
Rot. Bonds10

About N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide

N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide (PubChem CID 142962100) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide
PubChem CID142962100
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(C=O)CCCCN(C)/C=N/Cc1cnc(C)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-18-9-5-6-10-22(18)23(29)27(17-28)12-8-7-11-26(4)16-24-14-21-13-19(2)20(3)25-15-21/h5-6,9-10,13,15-17H,7-8,11-12,14H2,1-4H3/b24-16+
InChIKeyHHUDLZPONFNXJP-LFVJCYFKSA-N
XLogP3.55
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-formyl-2-methyl-N-pentylbenzamide
CID 142115251
S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
CID 143191201
N-[4-(4-tert-butylphenyl)-4-hydroxybutyl]-N-formyl-2-methylbenzamide
CID 166998810
4-ethyl-N-formyl-2-methyl-N-propylbenzamide
CID 143638016
2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
CID 142997843
ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide
CID 142961831
N,2-dimethyl-N-(3-methylbuta-1,2-dienyl)benzamide
CID 86054659
butane;carbanide;N-formyl-2-methyl-N-pentylbenzamide;methylbenzene;3-methylheptane;uranium(2+)
CID 176663351
N-formyl-2-methyl-N-[3-[2-nitro-5-(2-oxo-1-pyridinyl)phenoxy]propyl]benzamide
CID 143723023
N-formyl-2-methyl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]benzamide
CID 143155098
N-formyl-2-methyl-N-(2,4,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-5-yl)benzamide
CID 163399729
2-methyl-N,N-dipentylbenzamide
CID 4576290

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide?
The IUPAC name of N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide (CID 142962100) is N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide.
What is the SMILES notation for N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide?
The canonical SMILES for N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide is Cc1ccccc1C(=O)N(C=O)CCCCN(C)/C=N/Cc1cnc(C)c(C)c1.
What is the InChIKey of N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide?
The InChIKey is HHUDLZPONFNXJP-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-18-9-5-6-10-22(18)23(29)27(17-28)12-8-7-11-26(4)16-24-14-21-13-19(2)20(3)25-15-21/h5-6,9-10,13,15-17H,7-8,11-12,14H2,1-4H3/b24-16+.
What are the key properties of N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide?
N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide is sourced from PubChem (CID 142962100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).