ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane

C11H20ClN3O2 — CID 177033762

IUPACethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane
SMILESC.CCOC(=O)/C(N)=C(\Cl)C1=NCCCNC1
InChIInChI=1S/C10H16ClN3O2.CH4/c1-2-16-10(15)9(12)8(11)7-6-13-4-3-5-14-7;/h13H,2-6,12H2,1H3;1H4/b9-8+;
InChIKeyDXTIIDHQNSFETD-HRNDJLQDSA-N
MW261.75 g/mol
LogP1.03
Rot. Bonds3

About ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane

ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane (PubChem CID 177033762) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane.

Molecular Properties

Compound Nameethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane
PubChem CID177033762
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Nameethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane
SMILESC.CCOC(=O)/C(N)=C(\Cl)C1=NCCCNC1
InChIInChI=1S/C10H16ClN3O2.CH4/c1-2-16-10(15)9(12)8(11)7-6-13-4-3-5-14-7;/h13H,2-6,12H2,1H3;1H4/b9-8+;
InChIKeyDXTIIDHQNSFETD-HRNDJLQDSA-N
XLogP1.03
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane?
The IUPAC name of ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane (CID 177033762) is ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane.
What is the SMILES notation for ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane?
The canonical SMILES for ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane is C.CCOC(=O)/C(N)=C(\Cl)C1=NCCCNC1.
What is the InChIKey of ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane?
The InChIKey is DXTIIDHQNSFETD-HRNDJLQDSA-N. The full InChI is InChI=1S/C10H16ClN3O2.CH4/c1-2-16-10(15)9(12)8(11)7-6-13-4-3-5-14-7;/h13H,2-6,12H2,1H3;1H4/b9-8+;.
What are the key properties of ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane?
ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane has a molecular weight of 261.75 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-amino-3-chloro-3-(2,5,6,7-tetrahydro-1H-1,4-diazepin-3-yl)prop-2-enoate;methane is sourced from PubChem (CID 177033762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).