3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide

C21H35ClN5O3+ — CID 163981092

IUPAC3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide
SMILESCCC1CCC(Cl)=C=[N+]=C(C(C(=O)NC2CNCCC2O[C@@H]2CCOC2)C(N)N)C1
InChIInChI=1S/C21H34ClN5O3/c1-2-13-3-4-14(22)10-26-16(9-13)19(20(23)24)21(28)27-17-11-25-7-5-18(17)30-15-6-8-29-12-15/h13,15,17-20,25H,2-9,11-12,23-24H2,1H3/p+1/t13?,15-,17?,18?,19?/m1/s1
InChIKeyWWDSXPLAPONNRA-VRCBGAKOSA-O
MW441.00 g/mol
LogP0.01
Rot. Bonds7

About 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide

3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide (PubChem CID 163981092) has the molecular formula C21H35ClN5O3+ and a molecular weight of 441.00 g/mol. Its IUPAC name is 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide
PubChem CID163981092
Molecular FormulaC21H35ClN5O3+
Molecular Weight441.00 g/mol
Exact Mass440.24
IUPAC Name3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide
SMILESCCC1CCC(Cl)=C=[N+]=C(C(C(=O)NC2CNCCC2O[C@@H]2CCOC2)C(N)N)C1
InChIInChI=1S/C21H34ClN5O3/c1-2-13-3-4-14(22)10-26-16(9-13)19(20(23)24)21(28)27-17-11-25-7-5-18(17)30-15-6-8-29-12-15/h13,15,17-20,25H,2-9,11-12,23-24H2,1H3/p+1/t13?,15-,17?,18?,19?/m1/s1
InChIKeyWWDSXPLAPONNRA-VRCBGAKOSA-O
XLogP0.01
TPSA125.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
CID 123559259
3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
CID 155150957
2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134577718
2-amino-6-chloro-N-[4-(oxan-3-yloxy)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643867
N-ethyl-2-(oxolan-3-yloxy)cyclohexan-1-amine
CID 63559041
3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide
CID 163415935
3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide
CID 149144591
2-ethoxy-3-(oxolan-3-yloxy)cyclobutan-1-ol
CID 104675429
N-[(4S)-4-methoxypyrrolidin-3-yl]oxolane-3-carboxamide
CID 61272635
4-(oxolan-3-yloxy)pyrrolidin-3-ol
CID 67293870
4-[(3R)-oxolan-3-yl]oxypiperidine
CID 95305973
2-amino-N-(4-ethyl-2-oxocyclohexyl)propanamide
CID 123768972

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide (CID 163981092) is 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide is CCC1CCC(Cl)=C=[N+]=C(C(C(=O)NC2CNCCC2O[C@@H]2CCOC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide?
The InChIKey is WWDSXPLAPONNRA-VRCBGAKOSA-O. The full InChI is InChI=1S/C21H34ClN5O3/c1-2-13-3-4-14(22)10-26-16(9-13)19(20(23)24)21(28)27-17-11-25-7-5-18(17)30-15-6-8-29-12-15/h13,15,17-20,25H,2-9,11-12,23-24H2,1H3/p+1/t13?,15-,17?,18?,19?/m1/s1.
What are the key properties of 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide has a molecular weight of 441.00 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 163981092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).