3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one

C21H30N4O3 — CID 163553673

IUPAC3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one
SMILESNC=C(/C=N/c1ccc(OCCCN2CCCC2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H30N4O3/c22-16-18(21(26)25-11-14-27-15-12-25)17-23-19-4-6-20(7-5-19)28-13-3-10-24-8-1-2-9-24/h4-7,16-17H,1-3,8-15,22H2/b18-16?,23-17+
InChIKeyQTAHANKSALKYCR-OXOGSJQRSA-N
MW386.50 g/mol
LogP1.96
Rot. Bonds8

About 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one

3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one (PubChem CID 163553673) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one
PubChem CID163553673
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one
SMILESNC=C(/C=N/c1ccc(OCCCN2CCCC2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H30N4O3/c22-16-18(21(26)25-11-14-27-15-12-25)17-23-19-4-6-20(7-5-19)28-13-3-10-24-8-1-2-9-24/h4-7,16-17H,1-3,8-15,22H2/b18-16?,23-17+
InChIKeyQTAHANKSALKYCR-OXOGSJQRSA-N
XLogP1.96
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
[[4-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]urea
CID 168533014
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide
CID 169366385
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
morpholin-4-yl-[6-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanone
CID 11516523
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one?
The IUPAC name of 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one (CID 163553673) is 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one?
The canonical SMILES for 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one is NC=C(/C=N/c1ccc(OCCCN2CCCC2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one?
The InChIKey is QTAHANKSALKYCR-OXOGSJQRSA-N. The full InChI is InChI=1S/C21H30N4O3/c22-16-18(21(26)25-11-14-27-15-12-25)17-23-19-4-6-20(7-5-19)28-13-3-10-24-8-1-2-9-24/h4-7,16-17H,1-3,8-15,22H2/b18-16?,23-17+.
What are the key properties of 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one?
3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one has a molecular weight of 386.50 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one is sourced from PubChem (CID 163553673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).