3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C16H32N4O2 — CID 111391123

IUPAC3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCCOCC1CC1)NCCC(=O)NC(C)C
InChIInChI=1S/C16H32N4O2/c1-4-17-16(19-10-8-15(21)20-13(2)3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyVAWLWNZLMFOLIS-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.27
Rot. Bonds11

About 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111391123) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111391123
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCCOCC1CC1)NCCC(=O)NC(C)C
InChIInChI=1S/C16H32N4O2/c1-4-17-16(19-10-8-15(21)20-13(2)3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyVAWLWNZLMFOLIS-UHFFFAOYSA-N
XLogP1.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111407778
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111391981
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111391247
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766
N-butan-2-yl-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111404237
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111390577

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111391123) is 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCCOCC1CC1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VAWLWNZLMFOLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-17-16(19-10-8-15(21)20-13(2)3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 312.46 g/mol, XLogP of 1.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111391123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).