4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine

C46H66N4O5 — CID 158259954

IUPAC4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCCCCOc1c(C)cc(C(=O)NCC(c2ccccc2)N(C)C)cc1C.CCCCOc1c(C)cc(C(=O)O)cc1C.CN(C)C(CN)c1ccccc1
InChIInChI=1S/C23H32N2O2.C13H18O3.C10H16N2/c1-6-7-13-27-22-17(2)14-20(15-18(22)3)23(26)24-16-21(25(4)5)19-11-9-8-10-12-19;1-4-5-6-16-12-9(2)7-11(13(14)15)8-10(12)3;1-12(2)10(8-11)9-6-4-3-5-7-9/h8-12,14-15,21H,6-7,13,16H2,1-5H3,(H,24,26);7-8H,4-6H2,1-3H3,(H,14,15);3-7,10H,8,11H2,1-2H3
InChIKeyGHTKFKWIIFNIPE-UHFFFAOYSA-N
MW755.06 g/mol
LogP8.94
Rot. Bonds17

About 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine

4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 158259954) has the molecular formula C46H66N4O5 and a molecular weight of 755.06 g/mol. Its IUPAC name is 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID158259954
Molecular FormulaC46H66N4O5
Molecular Weight755.06 g/mol
Exact Mass754.50
IUPAC Name4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCCCCOc1c(C)cc(C(=O)NCC(c2ccccc2)N(C)C)cc1C.CCCCOc1c(C)cc(C(=O)O)cc1C.CN(C)C(CN)c1ccccc1
InChIInChI=1S/C23H32N2O2.C13H18O3.C10H16N2/c1-6-7-13-27-22-17(2)14-20(15-18(22)3)23(26)24-16-21(25(4)5)19-11-9-8-10-12-19;1-4-5-6-16-12-9(2)7-11(13(14)15)8-10(12)3;1-12(2)10(8-11)9-6-4-3-5-7-9/h8-12,14-15,21H,6-7,13,16H2,1-5H3,(H,24,26);7-8H,4-6H2,1-3H3,(H,14,15);3-7,10H,8,11H2,1-2H3
InChIKeyGHTKFKWIIFNIPE-UHFFFAOYSA-N
XLogP8.94
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine with MolForge

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Related Compounds

4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride
CID 159371149
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methylbenzamide
CID 2421982
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
4-butoxy-N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 7496136
4-butoxy-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 7496138
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyridine-4-carboxamide
CID 32730765

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine (CID 158259954) is 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine is CCCCOc1c(C)cc(C(=O)NCC(c2ccccc2)N(C)C)cc1C.CCCCOc1c(C)cc(C(=O)O)cc1C.CN(C)C(CN)c1ccccc1.
What is the InChIKey of 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is GHTKFKWIIFNIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.C13H18O3.C10H16N2/c1-6-7-13-27-22-17(2)14-20(15-18(22)3)23(26)24-16-21(25(4)5)19-11-9-8-10-12-19;1-4-5-6-16-12-9(2)7-11(13(14)15)8-10(12)3;1-12(2)10(8-11)9-6-4-3-5-7-9/h8-12,14-15,21H,6-7,13,16H2,1-5H3,(H,24,26);7-8H,4-6H2,1-3H3,(H,14,15);3-7,10H,8,11H2,1-2H3.
What are the key properties of 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine?
4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 755.06 g/mol, XLogP of 8.94, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 158259954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).