4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide

C29H37N3O — CID 10094954

IUPAC4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C29H37N3O/c1-5-31(6-2)29(33)27-19-17-26(18-20-27)28(25-15-11-8-12-16-25)32(22-21-30(3)4)23-24-13-9-7-10-14-24/h7-20,28H,5-6,21-23H2,1-4H3
InChIKeyCLUPMQGKRZBFDZ-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.32
Rot. Bonds11

About 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide

4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide (PubChem CID 10094954) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide
PubChem CID10094954
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C29H37N3O/c1-5-31(6-2)29(33)27-19-17-26(18-20-27)28(25-15-11-8-12-16-25)32(22-21-30(3)4)23-24-13-9-7-10-14-24/h7-20,28H,5-6,21-23H2,1-4H3
InChIKeyCLUPMQGKRZBFDZ-UHFFFAOYSA-N
XLogP5.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide (CID 10094954) is 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide?
The InChIKey is CLUPMQGKRZBFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-5-31(6-2)29(33)27-19-17-26(18-20-27)28(25-15-11-8-12-16-25)32(22-21-30(3)4)23-24-13-9-7-10-14-24/h7-20,28H,5-6,21-23H2,1-4H3.
What are the key properties of 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide?
4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide has a molecular weight of 443.64 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[2-(dimethylamino)ethyl]amino]-phenylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10094954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).