3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide

C22H34N4O3 — CID 59710785

IUPAC3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide
SMILESCOc1c(C(=O)N[C@@H]2CCC[C@H](N)C2)cc(C)cc1C(=O)N[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C22H34N4O3/c1-13-9-18(21(27)25-16-7-3-5-14(23)11-16)20(29-2)19(10-13)22(28)26-17-8-4-6-15(24)12-17/h9-10,14-17H,3-8,11-12,23-24H2,1-2H3,(H,25,27)(H,26,28)/t14-,15+,16+,17-
InChIKeyVMNFVIVSFAZVHO-ZYGGUILKSA-N
MW402.54 g/mol
LogP2.00
Rot. Bonds5

About 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide

3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide (PubChem CID 59710785) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide
PubChem CID59710785
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide
SMILESCOc1c(C(=O)N[C@@H]2CCC[C@H](N)C2)cc(C)cc1C(=O)N[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C22H34N4O3/c1-13-9-18(21(27)25-16-7-3-5-14(23)11-16)20(29-2)19(10-13)22(28)26-17-8-4-6-15(24)12-17/h9-10,14-17H,3-8,11-12,23-24H2,1-2H3,(H,25,27)(H,26,28)/t14-,15+,16+,17-
InChIKeyVMNFVIVSFAZVHO-ZYGGUILKSA-N
XLogP2.00
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide (CID 59710785) is 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide is COc1c(C(=O)N[C@@H]2CCC[C@H](N)C2)cc(C)cc1C(=O)N[C@H]1CCC[C@@H](N)C1.
What is the InChIKey of 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is VMNFVIVSFAZVHO-ZYGGUILKSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-13-9-18(21(27)25-16-7-3-5-14(23)11-16)20(29-2)19(10-13)22(28)26-17-8-4-6-15(24)12-17/h9-10,14-17H,3-8,11-12,23-24H2,1-2H3,(H,25,27)(H,26,28)/t14-,15+,16+,17-.
What are the key properties of 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide?
3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1R,3S)-3-aminocyclohexyl]-1-N-[(1S,3R)-3-aminocyclohexyl]-2-methoxy-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59710785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).