N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

C17H33N5O2 — CID 21131065

IUPACN-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCNCCN)CCN(CCNC(C)C)C(=O)C=C
InChIInChI=1S/C17H33N5O2/c1-5-16(23)21(11-9-19-8-7-18)13-14-22(17(24)6-2)12-10-20-15(3)4/h5-6,15,19-20H,1-2,7-14,18H2,3-4H3
InChIKeyVUKMSSNJIHMMTQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP-0.44
Rot. Bonds14

About N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (PubChem CID 21131065) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
PubChem CID21131065
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC NameN-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCNCCN)CCN(CCNC(C)C)C(=O)C=C
InChIInChI=1S/C17H33N5O2/c1-5-16(23)21(11-9-19-8-7-18)13-14-22(17(24)6-2)12-10-20-15(3)4/h5-6,15,19-20H,1-2,7-14,18H2,3-4H3
InChIKeyVUKMSSNJIHMMTQ-UHFFFAOYSA-N
XLogP-0.44
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 5-0.44
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-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (CID 21131065) is N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is C=CC(=O)N(CCNCCN)CCN(CCNC(C)C)C(=O)C=C.
What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The InChIKey is VUKMSSNJIHMMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-5-16(23)21(11-9-19-8-7-18)13-14-22(17(24)6-2)12-10-20-15(3)4/h5-6,15,19-20H,1-2,7-14,18H2,3-4H3.
What are the key properties of N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of -0.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylamino)ethyl]-N-[2-[2-(propan-2-ylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 21131065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).