N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H20ClN5O3 — CID 58962983

IUPACN-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-11-17(18(26-29-11)13-4-6-14(28-2)7-5-13)19(27)25-20(23)24-10-12-3-8-16(22)15(21)9-12/h3-9H,10,22H2,1-2H3,(H3,23,24,25,27)
InChIKeyKQOTWNWUNISQOW-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.14
Rot. Bonds5

About N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 58962983) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID58962983
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-11-17(18(26-29-11)13-4-6-14(28-2)7-5-13)19(27)25-20(23)24-10-12-3-8-16(22)15(21)9-12/h3-9H,10,22H2,1-2H3,(H3,23,24,25,27)
InChIKeyKQOTWNWUNISQOW-UHFFFAOYSA-N
XLogP3.14
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58771867
3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
CID 91208227
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962985
3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
CID 15941441
[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 69406681
[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 68584243
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
4-methoxy-N-[N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]benzamide
CID 22149264
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873
tert-butyl N-[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340961
3-(4-methoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-thiazole-4-carboxamide
CID 58962956

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 58962983) is N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is KQOTWNWUNISQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-11-17(18(26-29-11)13-4-6-14(28-2)7-5-13)19(27)25-20(23)24-10-12-3-8-16(22)15(21)9-12/h3-9H,10,22H2,1-2H3,(H3,23,24,25,27).
What are the key properties of N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58962983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).