3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide

C31H39BrN2O3 — CID 42704380

IUPAC3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCN(CC)CCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C31H39BrN2O3/c1-5-33(6-2)19-11-12-24(3)34(31(35)27-15-10-16-28(32)21-27)22-26-17-18-29(30(20-26)36-4)37-23-25-13-8-7-9-14-25/h7-10,13-18,20-21,24H,5-6,11-12,19,22-23H2,1-4H3
InChIKeyGBNKKGBLBDYGNM-UHFFFAOYSA-N
MW567.57 g/mol
LogP7.19
Rot. Bonds14

About 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide

3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 42704380) has the molecular formula C31H39BrN2O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
PubChem CID42704380
Molecular FormulaC31H39BrN2O3
Molecular Weight567.57 g/mol
Exact Mass566.21
IUPAC Name3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCN(CC)CCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C31H39BrN2O3/c1-5-33(6-2)19-11-12-24(3)34(31(35)27-15-10-16-28(32)21-27)22-26-17-18-29(30(20-26)36-4)37-23-25-13-8-7-9-14-25/h7-10,13-18,20-21,24H,5-6,11-12,19,22-23H2,1-4H3
InChIKeyGBNKKGBLBDYGNM-UHFFFAOYSA-N
XLogP7.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
N-[5-(diethylamino)pentan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]thiophene-2-carboxamide
CID 42700694
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
N-butan-2-yl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methylbenzamide
CID 42701836
N-[5-(diethylamino)pentan-2-yl]-N-[(4-ethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 3573105
4-(bromomethyl)-1-[(3-bromophenyl)methoxy]-2-methoxybenzene
CID 43324722
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide (CID 42704380) is 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide is CCN(CC)CCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is GBNKKGBLBDYGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN2O3/c1-5-33(6-2)19-11-12-24(3)34(31(35)27-15-10-16-28(32)21-27)22-26-17-18-29(30(20-26)36-4)37-23-25-13-8-7-9-14-25/h7-10,13-18,20-21,24H,5-6,11-12,19,22-23H2,1-4H3.
What are the key properties of 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide?
3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 567.57 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 42704380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).