N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide

C21H37N5O3 — CID 21131066

IUPACN-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNCCN(CCN(CCNCC(C)C)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C21H37N5O3/c1-6-19(27)24-10-9-22-11-13-25(20(28)7-2)15-16-26(21(29)8-3)14-12-23-17-18(4)5/h6-8,18,22-23H,1-3,9-17H2,4-5H3,(H,24,27)
InChIKeyNZMZRQURTMNYAI-UHFFFAOYSA-N
MW407.56 g/mol
LogP0.15
Rot. Bonds17

About N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide

N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide (PubChem CID 21131066) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide
PubChem CID21131066
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC NameN-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNCCN(CCN(CCNCC(C)C)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C21H37N5O3/c1-6-19(27)24-10-9-22-11-13-25(20(28)7-2)15-16-26(21(29)8-3)14-12-23-17-18(4)5/h6-8,18,22-23H,1-3,9-17H2,4-5H3,(H,24,27)
InChIKeyNZMZRQURTMNYAI-UHFFFAOYSA-N
XLogP0.15
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide (CID 21131066) is N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide is C=CC(=O)NCCNCCN(CCN(CCNCC(C)C)C(=O)C=C)C(=O)C=C.
What is the InChIKey of N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide?
The InChIKey is NZMZRQURTMNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-6-19(27)24-10-9-22-11-13-25(20(28)7-2)15-16-26(21(29)8-3)14-12-23-17-18(4)5/h6-8,18,22-23H,1-3,9-17H2,4-5H3,(H,24,27).
What are the key properties of N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide?
N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide has a molecular weight of 407.56 g/mol, XLogP of 0.15, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(2-methylpropylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 21131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).