N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

C20H29N5O5 — CID 5131607

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCOc1ccc(CN(CCCN2CCOCC2)c2c([N+](=O)[O-])ncn2C)cc1OC
InChIInChI=1S/C20H29N5O5/c1-22-15-21-19(25(26)27)20(22)24(8-4-7-23-9-11-30-12-10-23)14-16-5-6-17(28-2)18(13-16)29-3/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyCOLGJDWPMUYWAH-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.07
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (PubChem CID 5131607) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
PubChem CID5131607
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCOc1ccc(CN(CCCN2CCOCC2)c2c([N+](=O)[O-])ncn2C)cc1OC
InChIInChI=1S/C20H29N5O5/c1-22-15-21-19(25(26)27)20(22)24(8-4-7-23-9-11-30-12-10-23)14-16-5-6-17(28-2)18(13-16)29-3/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyCOLGJDWPMUYWAH-UHFFFAOYSA-N
XLogP2.07
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine
CID 3839973
4-[2-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]ethyl]morpholine
CID 170863583
4-[3-[4-(3-chloropropoxy)-3-methoxyphenyl]propyl]morpholine
CID 170869317
4-[4-(2-methoxy-4-propylphenoxy)butyl]morpholine;hydrochloride
CID 2993564
4-chloro-3-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-2-hydroxy-2H-furan-5-one
CID 4298083
1-[2-methoxy-5-(3-morpholin-4-ylpropyl)phenyl]-N,N-dimethylmethanamine
CID 170870625
4-[3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]propyl]morpholine
CID 170870151
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
CID 93160809
3-methoxy-N-(3-morpholin-4-ylpropyl)-4-prop-2-enoxy-N-(pyridin-4-ylmethyl)benzamide
CID 56536758
4-[3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]propyl]morpholine
CID 170870238

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (CID 5131607) is N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is COc1ccc(CN(CCCN2CCOCC2)c2c([N+](=O)[O-])ncn2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The InChIKey is COLGJDWPMUYWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-22-15-21-19(25(26)27)20(22)24(8-4-7-23-9-11-30-12-10-23)14-16-5-6-17(28-2)18(13-16)29-3/h5-6,13,15H,4,7-12,14H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine has a molecular weight of 419.48 g/mol, XLogP of 2.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 5131607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).