2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride

C18H33ClN2O5 — CID 174185931

IUPAC2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.O=C(CCN(CCO)CCO)OCCN1CCCCCC1
InChIInChI=1S/C15H30N2O4.C3H3ClO/c18-12-9-17(10-13-19)8-5-15(20)21-14-11-16-6-3-1-2-4-7-16;1-2-3(4)5/h18-19H,1-14H2;2H,1H2
InChIKeyUXRYYSYYYQKANE-UHFFFAOYSA-N
MW392.92 g/mol
LogP1.02
Rot. Bonds11

About 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride

2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride (PubChem CID 174185931) has the molecular formula C18H33ClN2O5 and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride
PubChem CID174185931
Molecular FormulaC18H33ClN2O5
Molecular Weight392.92 g/mol
Exact Mass392.21
IUPAC Name2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.O=C(CCN(CCO)CCO)OCCN1CCCCCC1
InChIInChI=1S/C15H30N2O4.C3H3ClO/c18-12-9-17(10-13-19)8-5-15(20)21-14-11-16-6-3-1-2-4-7-16;1-2-3(4)5/h18-19H,1-14H2;2H,1H2
InChIKeyUXRYYSYYYQKANE-UHFFFAOYSA-N
XLogP1.02
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride?
The IUPAC name of 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride (CID 174185931) is 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride?
The canonical SMILES for 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride is C=CC(=O)Cl.O=C(CCN(CCO)CCO)OCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride?
The InChIKey is UXRYYSYYYQKANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4.C3H3ClO/c18-12-9-17(10-13-19)8-5-15(20)21-14-11-16-6-3-1-2-4-7-16;1-2-3(4)5/h18-19H,1-14H2;2H,1H2.
What are the key properties of 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride?
2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride has a molecular weight of 392.92 g/mol, XLogP of 1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride is sourced from PubChem (CID 174185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).