N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide

C36H51N5O2 — CID 20537677

IUPACN-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2NC(C)=O)c2ccc(N(CC)CC)cc2NC(C)=O)c(C)c1
InChIInChI=1S/C36H51N5O2/c1-10-39(11-2)28-16-19-31(25(7)22-28)36(32-20-17-29(40(12-3)13-4)23-34(32)37-26(8)42)33-21-18-30(41(14-5)15-6)24-35(33)38-27(9)43/h16-24,36H,10-15H2,1-9H3,(H,37,42)(H,38,43)
InChIKeyVWJRZXVUPAOGMK-UHFFFAOYSA-N
MW585.84 g/mol
LogP7.63
Rot. Bonds14

About N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide

N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide (PubChem CID 20537677) has the molecular formula C36H51N5O2 and a molecular weight of 585.84 g/mol. Its IUPAC name is N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
PubChem CID20537677
Molecular FormulaC36H51N5O2
Molecular Weight585.84 g/mol
Exact Mass585.40
IUPAC NameN-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2NC(C)=O)c2ccc(N(CC)CC)cc2NC(C)=O)c(C)c1
InChIInChI=1S/C36H51N5O2/c1-10-39(11-2)28-16-19-31(25(7)22-28)36(32-20-17-29(40(12-3)13-4)23-34(32)37-26(8)42)33-21-18-30(41(14-5)15-6)24-35(33)38-27(9)43/h16-24,36H,10-15H2,1-9H3,(H,37,42)(H,38,43)
InChIKeyVWJRZXVUPAOGMK-UHFFFAOYSA-N
XLogP7.63
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
CID 59366403
N-[5-(diethylamino)-2-methylphenyl]acetamide;5-methoxybenzene-1,3-dicarboxylic acid
CID 158377608
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785
N-(4-acetylphenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108514878
N-[4-(diethylamino)-2-methylphenyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519226

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide (CID 20537677) is N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2NC(C)=O)c2ccc(N(CC)CC)cc2NC(C)=O)c(C)c1.
What is the InChIKey of N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is VWJRZXVUPAOGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O2/c1-10-39(11-2)28-16-19-31(25(7)22-28)36(32-20-17-29(40(12-3)13-4)23-34(32)37-26(8)42)33-21-18-30(41(14-5)15-6)24-35(33)38-27(9)43/h16-24,36H,10-15H2,1-9H3,(H,37,42)(H,38,43).
What are the key properties of N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide?
N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 585.84 g/mol, XLogP of 7.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 20537677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).