N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C22H37N5O2 — CID 111927620

IUPACN-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCNC(=O)C1CC1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(25-14-13-24-21(28)17-11-12-17)26-16-20(27(6-2)7-3)18-9-8-10-19(15-18)29-4/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyPYIGTPFANDEAQC-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.16
Rot. Bonds12

About N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927620) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927620
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC NameN-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCNC(=O)C1CC1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(25-14-13-24-21(28)17-11-12-17)26-16-20(27(6-2)7-3)18-9-8-10-19(15-18)29-4/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyPYIGTPFANDEAQC-UHFFFAOYSA-N
XLogP2.16
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine;hydroiodide
CID 111037503
3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119837688
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111392401
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111250675
N-[2-[[ethylamino-[2-(3-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927466
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698891
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933279
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929250
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
N-tert-butyl-2-[[[[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382591

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927620) is N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CC(c1cccc(OC)c1)N(CC)CC)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is PYIGTPFANDEAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-23-22(25-14-13-24-21(28)17-11-12-17)26-16-20(27(6-2)7-3)18-9-8-10-19(15-18)29-4/h8-10,15,17,20H,5-7,11-14,16H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 403.57 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).