2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid

C22H31ClN4O5 — CID 141247867

IUPAC2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
SMILESNc1c(Cl)cc(C(=O)NC[C@H]2CN(CC3CCN(CC(=O)O)CC3)CCO2)c2c1CCO2
InChIInChI=1S/C22H31ClN4O5/c23-18-9-17(21-16(20(18)24)3-7-32-21)22(30)25-10-15-12-27(6-8-31-15)11-14-1-4-26(5-2-14)13-19(28)29/h9,14-15H,1-8,10-13,24H2,(H,25,30)(H,28,29)/t15-/m0/s1
InChIKeyROEQAPCPONJYBZ-HNNXBMFYSA-N
MW466.97 g/mol
LogP1.08
Rot. Bonds7

About 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 141247867) has the molecular formula C22H31ClN4O5 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID141247867
Molecular FormulaC22H31ClN4O5
Molecular Weight466.97 g/mol
Exact Mass466.20
IUPAC Name2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
SMILESNc1c(Cl)cc(C(=O)NC[C@H]2CN(CC3CCN(CC(=O)O)CC3)CCO2)c2c1CCO2
InChIInChI=1S/C22H31ClN4O5/c23-18-9-17(21-16(20(18)24)3-7-32-21)22(30)25-10-15-12-27(6-8-31-15)11-14-1-4-26(5-2-14)13-19(28)29/h9,14-15H,1-8,10-13,24H2,(H,25,30)(H,28,29)/t15-/m0/s1
InChIKeyROEQAPCPONJYBZ-HNNXBMFYSA-N
XLogP1.08
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 59510499
CID 59510499
5-amino-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455059
CID 59510467
CID 59510467
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 69401210
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid (CID 141247867) is 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid is Nc1c(Cl)cc(C(=O)NC[C@H]2CN(CC3CCN(CC(=O)O)CC3)CCO2)c2c1CCO2.
What is the InChIKey of 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is ROEQAPCPONJYBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31ClN4O5/c23-18-9-17(21-16(20(18)24)3-7-32-21)22(30)25-10-15-12-27(6-8-31-15)11-14-1-4-26(5-2-14)13-19(28)29/h9,14-15H,1-8,10-13,24H2,(H,25,30)(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 466.97 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 141247867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).