4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C45H52Cl2N8O6 — CID 3008954

IUPAC4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C26H28Cl2N4O4.C19H24N4O2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h2-9,14,18,23H,10-13,15-17H2,1H3;4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/t23-,26-;/m0./s1
InChIKeyKJSKKKQWSITOHQ-MHUAFMOUSA-N
MW871.87 g/mol
LogP7.09
Rot. Bonds17

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 3008954) has the molecular formula C45H52Cl2N8O6 and a molecular weight of 871.87 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID3008954
Molecular FormulaC45H52Cl2N8O6
Molecular Weight871.87 g/mol
Exact Mass870.34
IUPAC Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C26H28Cl2N4O4.C19H24N4O2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h2-9,14,18,23H,10-13,15-17H2,1H3;4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/t23-,26-;/m0./s1
InChIKeyKJSKKKQWSITOHQ-MHUAFMOUSA-N
XLogP7.09
TPSA187.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.87
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 3008954) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KJSKKKQWSITOHQ-MHUAFMOUSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4.C19H24N4O2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h2-9,14,18,23H,10-13,15-17H2,1H3;4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/t23-,26-;/m0./s1.
What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 871.87 g/mol, XLogP of 7.09, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3008954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).