methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate

C18H21N3O3 — CID 159259588

IUPACmethyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
SMILESC=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2N)=CC1
InChIInChI=1S/C18H21N3O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8,19H2,2-3H3,(H,20,23)
InChIKeyWLPVNLXUDMYKLG-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.41
Rot. Bonds6

About methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate

methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate (PubChem CID 159259588) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
PubChem CID159259588
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
SMILESC=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2N)=CC1
InChIInChI=1S/C18H21N3O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8,19H2,2-3H3,(H,20,23)
InChIKeyWLPVNLXUDMYKLG-UHFFFAOYSA-N
XLogP3.41
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
CID 159259587
2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
CID 129080451
ethyl 2-[5-[2-amino-4-(methoxycarbonylamino)phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R)-17-chloro-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 2-[5-[4-(methoxycarbonylamino)-2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R,11E)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaene-14-carboxylate;ethyl (10R)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 161196957
ethyl 2-[5-[4-(methoxycarbonylamino)phenyl]-1,3-oxazol-2-yl]pent-4-enoate
CID 145303860
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
methyl N-(3-amino-2H-1,4-benzoxazin-7-yl)carbamate
CID 13027362
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669
propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
CID 21482981
ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 157416550
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
CID 140936903
methyl N-[3-amino-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
CID 175147104

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate (CID 159259588) is methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate is C=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2N)=CC1.
What is the InChIKey of methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The InChIKey is WLPVNLXUDMYKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8,19H2,2-3H3,(H,20,23).
What are the key properties of methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate has a molecular weight of 327.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate is sourced from PubChem (CID 159259588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).