3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide

C26H46N4O9 — CID 167328015

IUPAC3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCNCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C26H46N4O9/c1-3-24(31)28-7-9-30(10-8-29-25(32)4-2)26(33)5-6-27-21-23-22-38-18-17-36-14-13-34-11-12-35-15-16-37-19-20-39-23/h3-4,23,27H,1-2,5-22H2,(H,28,31)(H,29,32)
InChIKeyCVAMOCASHQTJHS-UHFFFAOYSA-N
MW558.67 g/mol
LogP-1.12
Rot. Bonds13

About 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide

3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide (PubChem CID 167328015) has the molecular formula C26H46N4O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide
PubChem CID167328015
Molecular FormulaC26H46N4O9
Molecular Weight558.67 g/mol
Exact Mass558.33
IUPAC Name3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCNCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C26H46N4O9/c1-3-24(31)28-7-9-30(10-8-29-25(32)4-2)26(33)5-6-27-21-23-22-38-18-17-36-14-13-34-11-12-35-15-16-37-19-20-39-23/h3-4,23,27H,1-2,5-22H2,(H,28,31)(H,29,32)
InChIKeyCVAMOCASHQTJHS-UHFFFAOYSA-N
XLogP-1.12
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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CID 80695502
N-[2-(prop-2-enoylamino)ethyl]-3-[2-(prop-2-enoylamino)ethyl-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]amino]-N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]propanamide
CID 154023788
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CID 107703242
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)ethanamine
CID 12820576
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
CID 58922113
N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine
CID 12838862
N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
CID 61023583
ethyl 2-(1,4-dioxan-2-ylmethylamino)acetate
CID 61025111
5-chloro-N-(1,4-dioxan-2-ylmethyl)pentanamide
CID 61023950

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide?
The IUPAC name of 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide (CID 167328015) is 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide.
What is the SMILES notation for 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide?
The canonical SMILES for 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide is C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCNCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide?
The InChIKey is CVAMOCASHQTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O9/c1-3-24(31)28-7-9-30(10-8-29-25(32)4-2)26(33)5-6-27-21-23-22-38-18-17-36-14-13-34-11-12-35-15-16-37-19-20-39-23/h3-4,23,27H,1-2,5-22H2,(H,28,31)(H,29,32).
What are the key properties of 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide?
3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide has a molecular weight of 558.67 g/mol, XLogP of -1.12, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethylamino)-N,N-bis[2-(prop-2-enoylamino)ethyl]propanamide is sourced from PubChem (CID 167328015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).