ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate

C16H21N3O3S — CID 10042590

IUPACethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2scc(C)c2OC)cc1N
InChIInChI=1S/C16H21N3O3S/c1-4-22-16(20)19-13-6-5-11(7-12(13)17)18-8-14-15(21-3)10(2)9-23-14/h5-7,9,18H,4,8,17H2,1-3H3,(H,19,20)
InChIKeyQRYFGRRDFHWHPG-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.83
Rot. Bonds6

About ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate

ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate (PubChem CID 10042590) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
PubChem CID10042590
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nameethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2scc(C)c2OC)cc1N
InChIInChI=1S/C16H21N3O3S/c1-4-22-16(20)19-13-6-5-11(7-12(13)17)18-8-14-15(21-3)10(2)9-23-14/h5-7,9,18H,4,8,17H2,1-3H3,(H,19,20)
InChIKeyQRYFGRRDFHWHPG-UHFFFAOYSA-N
XLogP3.83
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
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ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
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ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
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CID 10269475
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl N-(2,4-diamino-5-methylphenyl)carbamate
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ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
N-[4-[(3-aminothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate (CID 10042590) is ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2scc(C)c2OC)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The InChIKey is QRYFGRRDFHWHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-22-16(20)19-13-6-5-11(7-12(13)17)18-8-14-15(21-3)10(2)9-23-14/h5-7,9,18H,4,8,17H2,1-3H3,(H,19,20).
What are the key properties of ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate?
ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate has a molecular weight of 335.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 10042590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).