N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide

C27H37N5O5 — CID 66917252

IUPACN-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide
SMILESCOCCCOc1cc(CCC(=O)N/C(N)=N/CCO)ccc1-c1cccc(CN2CCN(C)C2=O)c1
InChIInChI=1S/C27H37N5O5/c1-31-12-13-32(27(31)35)19-21-5-3-6-22(17-21)23-9-7-20(18-24(23)37-16-4-15-36-2)8-10-25(34)30-26(28)29-11-14-33/h3,5-7,9,17-18,33H,4,8,10-16,19H2,1-2H3,(H3,28,29,30,34)
InChIKeyZERQODLAYGYGAC-UHFFFAOYSA-N
MW511.62 g/mol
LogP1.99
Rot. Bonds13

About N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide

N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide (PubChem CID 66917252) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide
PubChem CID66917252
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC NameN-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide
SMILESCOCCCOc1cc(CCC(=O)N/C(N)=N/CCO)ccc1-c1cccc(CN2CCN(C)C2=O)c1
InChIInChI=1S/C27H37N5O5/c1-31-12-13-32(27(31)35)19-21-5-3-6-22(17-21)23-9-7-20(18-24(23)37-16-4-15-36-2)8-10-25(34)30-26(28)29-11-14-33/h3,5-7,9,17-18,33H,4,8,10-16,19H2,1-2H3,(H3,28,29,30,34)
InChIKeyZERQODLAYGYGAC-UHFFFAOYSA-N
XLogP1.99
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide?
The IUPAC name of N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide (CID 66917252) is N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide.
What is the SMILES notation for N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide?
The canonical SMILES for N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide is COCCCOc1cc(CCC(=O)N/C(N)=N/CCO)ccc1-c1cccc(CN2CCN(C)C2=O)c1.
What is the InChIKey of N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide?
The InChIKey is ZERQODLAYGYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-31-12-13-32(27(31)35)19-21-5-3-6-22(17-21)23-9-7-20(18-24(23)37-16-4-15-36-2)8-10-25(34)30-26(28)29-11-14-33/h3,5-7,9,17-18,33H,4,8,10-16,19H2,1-2H3,(H3,28,29,30,34).
What are the key properties of N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide?
N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide has a molecular weight of 511.62 g/mol, XLogP of 1.99, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-hydroxyethyl)carbamimidoyl]-3-[3-(3-methoxypropoxy)-4-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 66917252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).