3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide

C21H25FN4O3 — CID 146371004

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
InChIInChI=1S/C21H25FN4O3/c1-13(15-9-17(28-2)11-18(10-15)29-3)26-20(27)14-4-5-19(22)16(8-14)12-25-21-23-6-7-24-21/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyDTISHQXZUPPLFM-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.38
Rot. Bonds7

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide (PubChem CID 146371004) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
PubChem CID146371004
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
InChIInChI=1S/C21H25FN4O3/c1-13(15-9-17(28-2)11-18(10-15)29-3)26-20(27)14-4-5-19(22)16(8-14)12-25-21-23-6-7-24-21/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyDTISHQXZUPPLFM-UHFFFAOYSA-N
XLogP2.38
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-propan-2-yloxybenzamide
CID 146370932
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-4-fluoro-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
CID 146370750
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 146370961
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
3,5-dimethoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 94012593
N-[(1S)-1-(4-chlorophenyl)ethyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 51980487
3,5-dimethoxy-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 28549066
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(methoxymethyl)benzamide
CID 133179095
N-[1-(4-tert-butylphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 133225143

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide (CID 146371004) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide is COc1cc(OC)cc(C(C)NC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The InChIKey is DTISHQXZUPPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13(15-9-17(28-2)11-18(10-15)29-3)26-20(27)14-4-5-19(22)16(8-14)12-25-21-23-6-7-24-21/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide has a molecular weight of 400.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[1-(3,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 146371004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).