N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide

C22H33N5O3 — CID 111676312

IUPACN-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C22H33N5O3/c1-5-16(6-2)20-14-19(30-27-20)15-26-22(23-7-3)25-12-11-24-21(28)17-9-8-10-18(13-17)29-4/h8-10,13-14,16H,5-7,11-12,15H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyQMKQDJMXVPPRQB-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.07
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111676312) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111676312
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC NameN-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C22H33N5O3/c1-5-16(6-2)20-14-19(30-27-20)15-26-22(23-7-3)25-12-11-24-21(28)17-9-8-10-18(13-17)29-4/h8-10,13-14,16H,5-7,11-12,15H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyQMKQDJMXVPPRQB-UHFFFAOYSA-N
XLogP3.07
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111675835
N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111586279
N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111674796
3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111232651
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111676312) is N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is QMKQDJMXVPPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-16(6-2)20-14-19(30-27-20)15-26-22(23-7-3)25-12-11-24-21(28)17-9-8-10-18(13-17)29-4/h8-10,13-14,16H,5-7,11-12,15H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111676312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).