(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide

C22H29ClN2O5 — CID 29034234

IUPAC(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c(Cl)cc12
InChIInChI=1S/C22H29ClN2O5/c1-3-5-16-12-21(26)30-19-14-20(18(23)13-17(16)19)29-15(2)22(27)24-6-4-7-25-8-10-28-11-9-25/h12-15H,3-11H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyPOQYQSZIWNVOGW-HNNXBMFYSA-N
MW436.94 g/mol
LogP3.00
Rot. Bonds9

About (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide

(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 29034234) has the molecular formula C22H29ClN2O5 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID29034234
Molecular FormulaC22H29ClN2O5
Molecular Weight436.94 g/mol
Exact Mass436.18
IUPAC Name(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c(Cl)cc12
InChIInChI=1S/C22H29ClN2O5/c1-3-5-16-12-21(26)30-19-14-20(18(23)13-17(16)19)29-15(2)22(27)24-6-4-7-25-8-10-28-11-9-25/h12-15H,3-11H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyPOQYQSZIWNVOGW-HNNXBMFYSA-N
XLogP3.00
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632762
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4975664
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
(2R)-N-(3-morpholin-4-ylpropyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 92679375
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-ethylpropanamide
CID 24520454
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(2S)-2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632037
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 4906700
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide (CID 29034234) is (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide is CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c(Cl)cc12.
What is the InChIKey of (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is POQYQSZIWNVOGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29ClN2O5/c1-3-5-16-12-21(26)30-19-14-20(18(23)13-17(16)19)29-15(2)22(27)24-6-4-7-25-8-10-28-11-9-25/h12-15H,3-11H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide?
(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 436.94 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 29034234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).