4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C25H42N6O3 — CID 167761876

IUPAC4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOCCN1CCN(CCC(N)C(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)CC1
InChIInChI=1S/C25H42N6O3/c1-34-19-18-31-16-14-30(15-17-31)12-8-23(26)25(33)28-20-21-4-6-22(7-5-21)24(32)27-9-13-29-10-2-3-11-29/h4-7,23H,2-3,8-20,26H2,1H3,(H,27,32)(H,28,33)
InChIKeyAUBBSRDVJVKNMF-UHFFFAOYSA-N
MW474.65 g/mol
LogP0.11
Rot. Bonds13

About 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 167761876) has the molecular formula C25H42N6O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID167761876
Molecular FormulaC25H42N6O3
Molecular Weight474.65 g/mol
Exact Mass474.33
IUPAC Name4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOCCN1CCN(CCC(N)C(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)CC1
InChIInChI=1S/C25H42N6O3/c1-34-19-18-31-16-14-30(15-17-31)12-8-23(26)25(33)28-20-21-4-6-22(7-5-21)24(32)27-9-13-29-10-2-3-11-29/h4-7,23H,2-3,8-20,26H2,1H3,(H,27,32)(H,28,33)
InChIKeyAUBBSRDVJVKNMF-UHFFFAOYSA-N
XLogP0.11
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-aminopentanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881963
4-[(2-aminopropanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119881976
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
1-[2-[[4-(methoxymethyl)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 74246457
4-methoxy-N-[[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 119882002
4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120613089
N-(2-morpholin-4-ylethyl)-4-[(propan-2-ylamino)methyl]benzamide
CID 89495259
4-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120596728
(2S)-2-amino-N-benzyl-5-piperidin-1-ylpentanamide
CID 66638181
2-amino-3-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 76893887
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 167761876) is 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COCCN1CCN(CCC(N)C(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)CC1.
What is the InChIKey of 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is AUBBSRDVJVKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O3/c1-34-19-18-31-16-14-30(15-17-31)12-8-23(26)25(33)28-20-21-4-6-22(7-5-21)24(32)27-9-13-29-10-2-3-11-29/h4-7,23H,2-3,8-20,26H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 474.65 g/mol, XLogP of 0.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 167761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).