N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide

C22H37N3O5 — CID 143914494

IUPACN-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide
SMILESCCCCCC(C)N(CC(O)OC)C(=O)CCOCCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C22H37N3O5/c1-4-5-6-8-17(2)25(16-21(27)29-3)20(26)12-14-30-13-11-18-9-7-10-19(15-18)22(23)24-28/h7,9-10,15,17,21,27-28H,4-6,8,11-14,16H2,1-3H3,(H2,23,24)
InChIKeyLDXJXAQBUJDHKQ-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.49
Rot. Bonds15

About N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide

N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide (PubChem CID 143914494) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide.

Molecular Properties

Compound NameN-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide
PubChem CID143914494
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC NameN-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide
SMILESCCCCCC(C)N(CC(O)OC)C(=O)CCOCCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C22H37N3O5/c1-4-5-6-8-17(2)25(16-21(27)29-3)20(26)12-14-30-13-11-18-9-7-10-19(15-18)22(23)24-28/h7,9-10,15,17,21,27-28H,4-6,8,11-14,16H2,1-3H3,(H2,23,24)
InChIKeyLDXJXAQBUJDHKQ-UHFFFAOYSA-N
XLogP2.49
TPSA117.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide?
The IUPAC name of N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide (CID 143914494) is N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide.
What is the SMILES notation for N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide?
The canonical SMILES for N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide is CCCCCC(C)N(CC(O)OC)C(=O)CCOCCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide?
The InChIKey is LDXJXAQBUJDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-4-5-6-8-17(2)25(16-21(27)29-3)20(26)12-14-30-13-11-18-9-7-10-19(15-18)22(23)24-28/h7,9-10,15,17,21,27-28H,4-6,8,11-14,16H2,1-3H3,(H2,23,24).
What are the key properties of N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide?
N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide has a molecular weight of 423.55 g/mol, XLogP of 2.49, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide is sourced from PubChem (CID 143914494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).