N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide

C21H24ClN3O4 — CID 50820077

IUPACN-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-27-16-6-3-5-14(11-16)20(26)25-21(23-13-17-7-4-10-29-17)24-15-8-9-19(28-2)18(22)12-15/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyNKDYNXSFOINUHK-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.73
Rot. Bonds6

About N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide

N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide (PubChem CID 50820077) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
PubChem CID50820077
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-27-16-6-3-5-14(11-16)20(26)25-21(23-13-17-7-4-10-29-17)24-15-8-9-19(28-2)18(22)12-15/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyNKDYNXSFOINUHK-UHFFFAOYSA-N
XLogP3.73
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94090019
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089953
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
N-[N-(3-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089554
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820111

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide?
The IUPAC name of N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide (CID 50820077) is N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide.
What is the SMILES notation for N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide?
The canonical SMILES for N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide is COc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide?
The InChIKey is NKDYNXSFOINUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-27-16-6-3-5-14(11-16)20(26)25-21(23-13-17-7-4-10-29-17)24-15-8-9-19(28-2)18(22)12-15/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide?
N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide has a molecular weight of 417.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide is sourced from PubChem (CID 50820077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).