1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C21H39N5O2 — CID 111003693

IUPAC1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H39N5O2/c1-2-22-20(23-11-7-13-25-12-6-8-19(25)27)24-18-21(9-4-3-5-10-21)26-14-16-28-17-15-26/h2-18H2,1H3,(H2,22,23,24)
InChIKeyBRTBGVUUYZYCAB-UHFFFAOYSA-N
MW393.58 g/mol
LogP1.59
Rot. Bonds8

About 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111003693) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111003693
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H39N5O2/c1-2-22-20(23-11-7-13-25-12-6-8-19(25)27)24-18-21(9-4-3-5-10-21)26-14-16-28-17-15-26/h2-18H2,1H3,(H2,22,23,24)
InChIKeyBRTBGVUUYZYCAB-UHFFFAOYSA-N
XLogP1.59
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

2-[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111499872
2-[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111499873
N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
CID 22063224
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
CID 22260429
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 22260468
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
CID 22260590
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 90759613
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
CID 91076477
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
CID 91301592
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
CID 91429548
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
CID 91463133
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]butanamide
CID 18150685

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111003693) is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is BRTBGVUUYZYCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-2-22-20(23-11-7-13-25-12-6-8-19(25)27)24-18-21(9-4-3-5-10-21)26-14-16-28-17-15-26/h2-18H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 393.58 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111003693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).