prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate

C19H25N3O3 — CID 163057532

IUPACprop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCN(c2ccc(C(=O)C=CN(C)C)cc2)CC1
InChIInChI=1S/C19H25N3O3/c1-15(2)25-19(24)22-13-11-21(12-14-22)17-7-5-16(6-8-17)18(23)9-10-20(3)4/h5-10H,1,11-14H2,2-4H3
InChIKeyKVLRWOWQTCJLEX-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.74
Rot. Bonds5

About prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate

prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate (PubChem CID 163057532) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate
PubChem CID163057532
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameprop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCN(c2ccc(C(=O)C=CN(C)C)cc2)CC1
InChIInChI=1S/C19H25N3O3/c1-15(2)25-19(24)22-13-11-21(12-14-22)17-7-5-16(6-8-17)18(23)9-10-20(3)4/h5-10H,1,11-14H2,2-4H3
InChIKeyKVLRWOWQTCJLEX-UHFFFAOYSA-N
XLogP2.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl 9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 89026585
1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1477047
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 54427992
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
CID 161095625
prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
CID 89011794
tert-butyl (1S,4S)-5-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 90909826
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate (CID 163057532) is prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate is C=C(C)OC(=O)N1CCN(c2ccc(C(=O)C=CN(C)C)cc2)CC1.
What is the InChIKey of prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is KVLRWOWQTCJLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-15(2)25-19(24)22-13-11-21(12-14-22)17-7-5-16(6-8-17)18(23)9-10-20(3)4/h5-10H,1,11-14H2,2-4H3.
What are the key properties of prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate?
prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163057532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).