N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide

C25H36N4O3 — CID 42816979

IUPACN-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)C(C)C(C)C)c1
InChIInChI=1S/C25H36N4O3/c1-8-26-25(31)27-21-11-14-23(28(5)6)20(15-21)16-29(18(4)17(2)3)24(30)19-9-12-22(32-7)13-10-19/h9-15,17-18H,8,16H2,1-7H3,(H2,26,27,31)
InChIKeyFZIZXAHDJONYTF-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.59
Rot. Bonds9

About N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide

N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide (PubChem CID 42816979) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
PubChem CID42816979
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)C(C)C(C)C)c1
InChIInChI=1S/C25H36N4O3/c1-8-26-25(31)27-21-11-14-23(28(5)6)20(15-21)16-29(18(4)17(2)3)24(30)19-9-12-22(32-7)13-10-19/h9-15,17-18H,8,16H2,1-7H3,(H2,26,27,31)
InChIKeyFZIZXAHDJONYTF-UHFFFAOYSA-N
XLogP4.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
CID 46138517
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-methoxybenzamide
CID 42817518
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide (CID 42816979) is N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide is CCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)C(C)C(C)C)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide?
The InChIKey is FZIZXAHDJONYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-8-26-25(31)27-21-11-14-23(28(5)6)20(15-21)16-29(18(4)17(2)3)24(30)19-9-12-22(32-7)13-10-19/h9-15,17-18H,8,16H2,1-7H3,(H2,26,27,31).
What are the key properties of N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide?
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide has a molecular weight of 440.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 42816979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).