N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide

C22H43N5O6 — CID 175312756

IUPACN-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide
SMILESC=CC(=O)NCCNC(=O)C(C)NCCN1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C22H43N5O6/c1-3-21(28)25-4-5-26-22(29)20(2)24-6-9-27-10-14-32-18-16-30-12-7-23-8-13-31-17-19-33-15-11-27/h3,20,23-24H,1,4-19H2,2H3,(H,25,28)(H,26,29)
InChIKeyMABLYLUXMQNDQJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP-1.65
Rot. Bonds9

About N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide

N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide (PubChem CID 175312756) has the molecular formula C22H43N5O6 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide.

Molecular Properties

Compound NameN-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide
PubChem CID175312756
Molecular FormulaC22H43N5O6
Molecular Weight473.62 g/mol
Exact Mass473.32
IUPAC NameN-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide
SMILESC=CC(=O)NCCNC(=O)C(C)NCCN1CCOCCOCCNCCOCCOCC1
InChIInChI=1S/C22H43N5O6/c1-3-21(28)25-4-5-26-22(29)20(2)24-6-9-27-10-14-32-18-16-30-12-7-23-8-13-31-17-19-33-15-11-27/h3,20,23-24H,1,4-19H2,2H3,(H,25,28)(H,26,29)
InChIKeyMABLYLUXMQNDQJ-UHFFFAOYSA-N
XLogP-1.65
TPSA122.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(3-morpholin-4-ylpropylamino)propanamide
CID 43236781
N-(morpholin-4-ylmethyl)prop-2-enamide
CID 22725837
2-(3-morpholin-4-ylpropylamino)-N-propan-2-ylpropanamide
CID 43236665
2-(2-morpholin-4-ylethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083600
2-amino-N-(2-morpholin-4-ylethyl)propanamide;dihydrochloride
CID 119827782
methyl 3-(2-morpholin-4-ylethylamino)butanoate
CID 43536761
1-morpholin-4-yl-2-(2-thiomorpholin-4-ylethylamino)propan-1-one
CID 106325630
N-(3-morpholin-4-ylpropyl)-N'-(2-piperazin-1-ylethyl)oxamide
CID 108517732
N-(2-morpholin-4-ylethyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979565
2-(2-thiomorpholin-4-ylethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 106325255
N-(2-morpholin-4-ylethyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541011
N-(3-morpholin-4-ylpropyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51162206

Frequently Asked Questions

What is the IUPAC name of N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide?
The IUPAC name of N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide (CID 175312756) is N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide.
What is the SMILES notation for N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide?
The canonical SMILES for N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide is C=CC(=O)NCCNC(=O)C(C)NCCN1CCOCCOCCNCCOCCOCC1.
What is the InChIKey of N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide?
The InChIKey is MABLYLUXMQNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O6/c1-3-21(28)25-4-5-26-22(29)20(2)24-6-9-27-10-14-32-18-16-30-12-7-23-8-13-31-17-19-33-15-11-27/h3,20,23-24H,1,4-19H2,2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide?
N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide has a molecular weight of 473.62 g/mol, XLogP of -1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(prop-2-enoylamino)ethyl]-2-[2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)ethylamino]propanamide is sourced from PubChem (CID 175312756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).