CID 59510467

C20H28BClN4O4 — CID 59510467

IUPAC—
SMILES[B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)CC1
InChIInChI=1S/C20H28BClN4O4/c1-29-18-9-17(23)16(22)8-15(18)19(27)24-10-14-12-25(6-7-30-14)11-13-2-4-26(5-3-13)20(21)28/h8-9,13-14H,2-7,10-12,23H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyTVWNTUFIRRNMHD-AWEZNQCLSA-N
MW434.73 g/mol
LogP1.36
Rot. Bonds6

About CID 59510467

CID 59510467 (PubChem CID 59510467) has the molecular formula C20H28BClN4O4 and a molecular weight of 434.73 g/mol.

Molecular Properties

Compound NameCID 59510467
PubChem CID59510467
Molecular FormulaC20H28BClN4O4
Molecular Weight434.73 g/mol
Exact Mass434.19
IUPAC Name—
SMILES[B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)CC1
InChIInChI=1S/C20H28BClN4O4/c1-29-18-9-17(23)16(22)8-15(18)19(27)24-10-14-12-25(6-7-30-14)11-13-2-4-26(5-3-13)20(21)28/h8-9,13-14H,2-7,10-12,23H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyTVWNTUFIRRNMHD-AWEZNQCLSA-N
XLogP1.36
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
4-amino-5-chloro-2-ethoxy-N-[[4-[[1-(imidazole-1-carbonyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]benzamide
CID 59510491
4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
CID 59510499
CID 59510499
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008
(4-amino-5-chloro-2-methoxyphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 119851808

Frequently Asked Questions

What is the IUPAC name of CID 59510467?
The IUPAC name of CID 59510467 (CID 59510467) is not available.
What is the SMILES notation for CID 59510467?
The canonical SMILES for CID 59510467 is [B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)CC1.
What is the InChIKey of CID 59510467?
The InChIKey is TVWNTUFIRRNMHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28BClN4O4/c1-29-18-9-17(23)16(22)8-15(18)19(27)24-10-14-12-25(6-7-30-14)11-13-2-4-26(5-3-13)20(21)28/h8-9,13-14H,2-7,10-12,23H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of CID 59510467?
CID 59510467 has a molecular weight of 434.73 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59510467 is sourced from PubChem (CID 59510467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).