N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane

C22H37N3O3 — CID 177147488

IUPACN-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane
SMILESCC.CCCC(=O)NCc1cc(CNC(=O)CC)cc(CNC(=O)CCC)c1
InChIInChI=1S/C20H31N3O3.C2H6/c1-4-7-19(25)22-13-16-9-15(12-21-18(24)6-3)10-17(11-16)14-23-20(26)8-5-2;1-2/h9-11H,4-8,12-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26);1-2H3
InChIKeyCERDHBGKEQCAEX-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.57
Rot. Bonds11

About N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane

N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane (PubChem CID 177147488) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane.

Molecular Properties

Compound NameN-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane
PubChem CID177147488
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC NameN-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane
SMILESCC.CCCC(=O)NCc1cc(CNC(=O)CC)cc(CNC(=O)CCC)c1
InChIInChI=1S/C20H31N3O3.C2H6/c1-4-7-19(25)22-13-16-9-15(12-21-18(24)6-3)10-17(11-16)14-23-20(26)8-5-2;1-2/h9-11H,4-8,12-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26);1-2H3
InChIKeyCERDHBGKEQCAEX-UHFFFAOYSA-N
XLogP3.57
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane?
The IUPAC name of N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane (CID 177147488) is N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane.
What is the SMILES notation for N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane?
The canonical SMILES for N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane is CC.CCCC(=O)NCc1cc(CNC(=O)CC)cc(CNC(=O)CCC)c1.
What is the InChIKey of N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane?
The InChIKey is CERDHBGKEQCAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C2H6/c1-4-7-19(25)22-13-16-9-15(12-21-18(24)6-3)10-17(11-16)14-23-20(26)8-5-2;1-2/h9-11H,4-8,12-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26);1-2H3.
What are the key properties of N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane?
N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane has a molecular weight of 391.56 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane is sourced from PubChem (CID 177147488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).