1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate

C25H26ClNO2 — CID 19819121

IUPAC1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
SMILESCc1ccccc1CN(Cc1ccccc1C)C(C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO2/c1-18-8-4-6-10-22(18)16-27(17-23-11-7-5-9-19(23)2)20(3)29-25(28)21-12-14-24(26)15-13-21/h4-15,20H,16-17H2,1-3H3
InChIKeyWUTGNFVTCPPKNL-UHFFFAOYSA-N
MW407.94 g/mol
LogP6.16
Rot. Bonds7

About 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate

1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate (PubChem CID 19819121) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
PubChem CID19819121
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
SMILESCc1ccccc1CN(Cc1ccccc1C)C(C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO2/c1-18-8-4-6-10-22(18)16-27(17-23-11-7-5-9-19(23)2)20(3)29-25(28)21-12-14-24(26)15-13-21/h4-15,20H,16-17H2,1-3H3
InChIKeyWUTGNFVTCPPKNL-UHFFFAOYSA-N
XLogP6.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride
CID 173370978
2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride
CID 173359238
4-chloro-N-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzamide
CID 9369047
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100652229
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
CID 129401479
1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium chloride
CID 19819115
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100647925
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate
CID 122704661
6-chloro-N-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 60631168
[bis[(4-chlorobenzoyl)oxy]methoxy-(4-chlorobenzoyl)oxymethyl] 4-chlorobenzoate
CID 146494079

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate?
The IUPAC name of 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate (CID 19819121) is 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate.
What is the SMILES notation for 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate?
The canonical SMILES for 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate is Cc1ccccc1CN(Cc1ccccc1C)C(C)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate?
The InChIKey is WUTGNFVTCPPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-18-8-4-6-10-22(18)16-27(17-23-11-7-5-9-19(23)2)20(3)29-25(28)21-12-14-24(26)15-13-21/h4-15,20H,16-17H2,1-3H3.
What are the key properties of 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate?
1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate has a molecular weight of 407.94 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate is sourced from PubChem (CID 19819121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).